Papers
41.
Miguel, D.; Cienfueeos, L. Á.; Martín-Lasanta, A.; Morrillo, S. P.; Zotti, L. A.; Leary, E.; Bürkle, M.; Asai, Y.; Jurado, R.; Cárdenas, D. J.; Rubio-Bollinger, G.; Agraït, N.; Cuerva, J. M.; González, M. T.
Toward Multiple Conductance Pathways with Heterocycle-Based Oligo(phenyleneethynylene) Derivatives Book Section
In: Quantum Theory of Transport Properties of Single Molecules, pp. 139–163, 2024.
@incollection{miguel_toward_2024,
title = {Toward Multiple Conductance Pathways with Heterocycle-Based Oligo(phenyleneethynylene) Derivatives},
author = {D. Miguel and L. Á. Cienfueeos and A. Martín-Lasanta and S. P. Morrillo and L. A. Zotti and E. Leary and M. Bürkle and Y. Asai and R. Jurado and D. J. Cárdenas and G. Rubio-Bollinger and N. Agraït and J. M. Cuerva and M. T. González},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211298899&partnerID=40&md5=f37b7a4b188ea212d1b5177ea62df142},
year = {2024},
date = {2024-01-01},
booktitle = {Quantum Theory of Transport Properties of Single Molecules},
pages = {139–163},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}
42.
López-Méndez, R.; Dubrova, A.; Reguera, J.; Magro, R.; Esteban-Betegón, F.; Parente, A.; García, M. Ángel; Camarero, J.; Fonda, E.; Wilhelm, C.; Muñoz-Noval, Á.; Espinosa, A.
In: Advanced Healthcare Materials, 2024.
@article{lopez-mendez_multiscale_2024,
title = {Multiscale Thermal Analysis of Gold Nanostars in 3D Tumor Spheroids: Integrating Cellular-Level Photothermal Effects and Nanothermometry via X-Ray Spectroscopy},
author = {R. López-Méndez and A. Dubrova and J. Reguera and R. Magro and F. Esteban-Betegón and A. Parente and M. Ángel García and J. Camarero and E. Fonda and C. Wilhelm and Á. Muñoz-Noval and A. Espinosa},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211457250&doi=10.1002%2fadhm.202403799&partnerID=40&md5=b108578ec953bcc4b0e7221a86256fa9},
doi = {10.1002/adhm.202403799},
year = {2024},
date = {2024-01-01},
journal = {Advanced Healthcare Materials},
abstract = {In the pursuit of enhancing cancer treatment efficacy while minimizing side effects, near-infrared (NIR) photothermal therapy (PTT) has emerged as a promising approach. By using photothermally active nanomaterials, PTT enables localized hyperthermia, effectively eliminating cancer cells with minimal invasiveness and toxicity. Among these nanomaterials, gold nanostars (AuNS) stand out due to their tunable plasmon resonance and efficient light absorption. This study addresses the challenge of measuring nanoscale temperatures during AuNS-mediated PTT by employing X-ray absorption spectroscopy (XAS) within 3D tumor spheroids. It also aims to investigate the heat generated at the nanoscale and the resultant biological damage observed at a larger scale, utilizing confocal microscopy to establish connections between AuNS heat generation, tissue damage, and their impacts on cellular structure. These nanoscale and microscale thermal effects have been compared with macroscopic values obtained from infrared thermography, as part of a multiscale thermal analysis. The findings underscore the efficacy of AuNS in enhancing PTT and provide insights into the spatial distribution of thermal effects within tumor tissues. This research advances the understanding of localized hyperthermia in cancer therapy and underscores the potential of AuNS-based PTT for clinical applications. © 2024 The Author(s). Advanced Healthcare Materials published by Wiley-VCH GmbH.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In the pursuit of enhancing cancer treatment efficacy while minimizing side effects, near-infrared (NIR) photothermal therapy (PTT) has emerged as a promising approach. By using photothermally active nanomaterials, PTT enables localized hyperthermia, effectively eliminating cancer cells with minimal invasiveness and toxicity. Among these nanomaterials, gold nanostars (AuNS) stand out due to their tunable plasmon resonance and efficient light absorption. This study addresses the challenge of measuring nanoscale temperatures during AuNS-mediated PTT by employing X-ray absorption spectroscopy (XAS) within 3D tumor spheroids. It also aims to investigate the heat generated at the nanoscale and the resultant biological damage observed at a larger scale, utilizing confocal microscopy to establish connections between AuNS heat generation, tissue damage, and their impacts on cellular structure. These nanoscale and microscale thermal effects have been compared with macroscopic values obtained from infrared thermography, as part of a multiscale thermal analysis. The findings underscore the efficacy of AuNS in enhancing PTT and provide insights into the spatial distribution of thermal effects within tumor tissues. This research advances the understanding of localized hyperthermia in cancer therapy and underscores the potential of AuNS-based PTT for clinical applications. © 2024 The Author(s). Advanced Healthcare Materials published by Wiley-VCH GmbH.
43.
Noah, A.; Fridman, N.; Zur, Y.; Markman, M.; King, Y. K.; Klang, M.; Rama-Eiroa, R.; Solanki, H.; Ashby, M. L. R.; Levin, T.; Herrera, E.; Huber, M. E.; Gazit, S.; Santos, E. J. G.; Suderow, H.; Steinberg, H.; Millo, O.; Anahory, Y.
Field-Induced Antiferromagnetic Correlations in a Nanopatterned Van der Waals Ferromagnet: A Potential Artificial Spin Ice Journal Article
In: Advanced Science, 2024.
@article{noah_field-induced_2024,
title = {Field-Induced Antiferromagnetic Correlations in a Nanopatterned Van der Waals Ferromagnet: A Potential Artificial Spin Ice},
author = {A. Noah and N. Fridman and Y. Zur and M. Markman and Y. K. King and M. Klang and R. Rama-Eiroa and H. Solanki and M. L. R. Ashby and T. Levin and E. Herrera and M. E. Huber and S. Gazit and E. J. G. Santos and H. Suderow and H. Steinberg and O. Millo and Y. Anahory},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211095215&doi=10.1002%2fadvs.202409240&partnerID=40&md5=c6593a196d357a573e8354dbb3f31e74},
doi = {10.1002/advs.202409240},
year = {2024},
date = {2024-01-01},
journal = {Advanced Science},
abstract = {Nano-patterned magnetic materials have opened new venues for the investigation of strongly correlated phenomena including artificial spin-ice systems, geometric frustration, and magnetic monopoles, for technologically important applications such as reconfigurable ferromagnetism. With the advent of atomically thin 2D van der Waals (vdW) magnets, a pertinent question is whether such compounds could make their way into this realm where interactions can be tailored so that unconventional states of matter can be assessed. Here, it is shown that square islands of CrGeTe3 vdW ferromagnets distributed in a grid manifest antiferromagnetic correlations, essential to enable frustration resulting in an artificial spin-ice. By using a combination of SQUID-on-tip microscopy, focused ion beam lithography, and atomistic spin dynamic simulations, it is shown that a square array of CGT island as small as 150 × 150 × 60 nm3 have tunable dipole–dipole interactions, which can be precisely controlled by their lateral spacing. There is a crossover between non-interacting islands and significant inter-island anticorrelation depending on how they are spatially distributed allowing the creation of complex magnetic patterns not observable at the isolated flakes. These findings suggest that the cross-talk between the nano-patterned magnets can be explored in the generation of even more complex spin configurations where exotic interactions may be manipulated in an unprecedented way. © 2024 The Author(s). Advanced Science published by Wiley-VCH GmbH.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Nano-patterned magnetic materials have opened new venues for the investigation of strongly correlated phenomena including artificial spin-ice systems, geometric frustration, and magnetic monopoles, for technologically important applications such as reconfigurable ferromagnetism. With the advent of atomically thin 2D van der Waals (vdW) magnets, a pertinent question is whether such compounds could make their way into this realm where interactions can be tailored so that unconventional states of matter can be assessed. Here, it is shown that square islands of CrGeTe3 vdW ferromagnets distributed in a grid manifest antiferromagnetic correlations, essential to enable frustration resulting in an artificial spin-ice. By using a combination of SQUID-on-tip microscopy, focused ion beam lithography, and atomistic spin dynamic simulations, it is shown that a square array of CGT island as small as 150 × 150 × 60 nm3 have tunable dipole–dipole interactions, which can be precisely controlled by their lateral spacing. There is a crossover between non-interacting islands and significant inter-island anticorrelation depending on how they are spatially distributed allowing the creation of complex magnetic patterns not observable at the isolated flakes. These findings suggest that the cross-talk between the nano-patterned magnets can be explored in the generation of even more complex spin configurations where exotic interactions may be manipulated in an unprecedented way. © 2024 The Author(s). Advanced Science published by Wiley-VCH GmbH.
44.
Martínez-Ratón, Y.; Velasco, E.
Density-functional theory for clustering of two-dimensional hard particle fluids Journal Article
In: Journal of Molecular Liquids, vol. 397, 2024.
@article{martinez-raton_density-functional_2024,
title = {Density-functional theory for clustering of two-dimensional hard particle fluids},
author = {Y. Martínez-Ratón and E. Velasco},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85184753354&doi=10.1016%2fj.molliq.2024.124044&partnerID=40&md5=7bdb2cda89458c964c163bb6610b926e},
doi = {10.1016/j.molliq.2024.124044},
year = {2024},
date = {2024-01-01},
journal = {Journal of Molecular Liquids},
volume = {397},
abstract = {Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects, which represent a challenge for standard theories. In this article we present a general density-functional theory for clustering effects in fluids of hard particles in two dimensions. The theory combines a free-energy functional of the angular distribution function with an association energy term which qualitatively reproduces the clustering tendencies of the particles found in Monte Carlo simulations. Application is made to a fluid of hard right-angled triangles. © 2024},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects, which represent a challenge for standard theories. In this article we present a general density-functional theory for clustering effects in fluids of hard particles in two dimensions. The theory combines a free-energy functional of the angular distribution function with an association energy term which qualitatively reproduces the clustering tendencies of the particles found in Monte Carlo simulations. Application is made to a fluid of hard right-angled triangles. © 2024
45.
Ersu, G.; Munuera, C.; Mompean, F. J.; Vaquero, D.; Quereda, J.; Rodrigues, J. E. F. S.; Alonso, J. A.; Flores, E.; Ares, J. R.; Ferrer, I. J.; Al-Enizi, A. M.; Nafady, A.; Kuriakose, S.; Island, J. O.; Castellanos-Gomez, A.
Low-Cost and Biodegradable Thermoelectric Devices Based on van der Waals Semiconductors on Paper Substrates Journal Article
In: Energy and Environmental Materials, vol. 7, no. 1, 2024.
@article{ersu_low-cost_2024,
title = {Low-Cost and Biodegradable Thermoelectric Devices Based on van der Waals Semiconductors on Paper Substrates},
author = {G. Ersu and C. Munuera and F. J. Mompean and D. Vaquero and J. Quereda and J. E. F. S. Rodrigues and J. A. Alonso and E. Flores and J. R. Ares and I. J. Ferrer and A. M. Al-Enizi and A. Nafady and S. Kuriakose and J. O. Island and A. Castellanos-Gomez},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85146326106&doi=10.1002%2feem2.12488&partnerID=40&md5=a8862d038a9233b578406824e1dc4cd0},
doi = {10.1002/eem2.12488},
year = {2024},
date = {2024-01-01},
journal = {Energy and Environmental Materials},
volume = {7},
number = {1},
abstract = {We present a method to fabricate handcrafted thermoelectric devices on standard office paper substrates. The devices are based on thin films of WS2, Te, and BP (P-type semiconductors) and TiS3 and TiS2 (N-type semiconductors), deposited by simply rubbing powder of these materials against paper. The thermoelectric properties of these semiconducting films revealed maximum Seebeck coefficients of (+1.32 ± 0.27) mV K−1 and (−0.82 ± 0.15) mV K−1 for WS2 and TiS3, respectively. Additionally, Peltier elements were fabricated by interconnecting the P- and N-type films with graphite electrodes. A thermopower value up to 6.11 mV K−1 was obtained when the Peltier element were constructed with three junctions. The findings of this work show proof-of-concept devices to illustrate the potential application of semiconducting van der Waals materials in future thermoelectric power generation as well as temperature sensing for low-cost disposable electronic devices. © 2022 The Authors. Energy & Environmental Materials published by John Wiley & Sons Australia, Ltd on behalf of Zhengzhou University.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We present a method to fabricate handcrafted thermoelectric devices on standard office paper substrates. The devices are based on thin films of WS2, Te, and BP (P-type semiconductors) and TiS3 and TiS2 (N-type semiconductors), deposited by simply rubbing powder of these materials against paper. The thermoelectric properties of these semiconducting films revealed maximum Seebeck coefficients of (+1.32 ± 0.27) mV K−1 and (−0.82 ± 0.15) mV K−1 for WS2 and TiS3, respectively. Additionally, Peltier elements were fabricated by interconnecting the P- and N-type films with graphite electrodes. A thermopower value up to 6.11 mV K−1 was obtained when the Peltier element were constructed with three junctions. The findings of this work show proof-of-concept devices to illustrate the potential application of semiconducting van der Waals materials in future thermoelectric power generation as well as temperature sensing for low-cost disposable electronic devices. © 2022 The Authors. Energy & Environmental Materials published by John Wiley & Sons Australia, Ltd on behalf of Zhengzhou University.
46.
Roldán-Piñero, C.; Luengo-Márquez, J.; Assenza, S.; Pérez, R.
Systematic Comparison of Atomistic Force Fields for the Mechanical Properties of Double-Stranded DNA Journal Article
In: Journal of Chemical Theory and Computation, vol. 20, no. 5, pp. 2261–2272, 2024.
@article{roldan-pinero_systematic_2024,
title = {Systematic Comparison of Atomistic Force Fields for the Mechanical Properties of Double-Stranded DNA},
author = {C. Roldán-Piñero and J. Luengo-Márquez and S. Assenza and R. Pérez},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85186468171&doi=10.1021%2facs.jctc.3c01089&partnerID=40&md5=66ecd9bf962709e2fb0be2e11c7f680f},
doi = {10.1021/acs.jctc.3c01089},
year = {2024},
date = {2024-01-01},
journal = {Journal of Chemical Theory and Computation},
volume = {20},
number = {5},
pages = {2261–2272},
abstract = {The response of double-stranded DNA to external mechanical stress plays a central role in its interactions with the protein machinery in the cell. Modern atomistic force fields have been shown to provide highly accurate predictions for the fine structural features of the duplex. In contrast, and despite their pivotal function, less attention has been devoted to the accuracy of the prediction of the elastic parameters. Several reports have addressed the flexibility of double-stranded DNA via all-atom molecular dynamics, yet the collected information is insufficient to have a clear understanding of the relative performance of the various force fields. In this work, we fill this gap by performing a systematic study in which several systems, characterized by different sequence contexts, are simulated with the most popular force fields within the AMBER family, bcs1 and OL15, as well as with CHARMM36. Analysis of our results, together with their comparison with previous work focused on bsc0, allows us to unveil the differences in the predicted rigidity between the newest force fields and suggests a roadmap to test their performance against experiments. In the case of the stretch modulus, we reconcile these differences, showing that a single mapping between sequence-dependent conformation and elasticity via the crookedness parameter captures simultaneously the results of all force fields, supporting the key role of crookedness in the mechanical response of double-stranded DNA. © 2024 The Authors. Published by American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The response of double-stranded DNA to external mechanical stress plays a central role in its interactions with the protein machinery in the cell. Modern atomistic force fields have been shown to provide highly accurate predictions for the fine structural features of the duplex. In contrast, and despite their pivotal function, less attention has been devoted to the accuracy of the prediction of the elastic parameters. Several reports have addressed the flexibility of double-stranded DNA via all-atom molecular dynamics, yet the collected information is insufficient to have a clear understanding of the relative performance of the various force fields. In this work, we fill this gap by performing a systematic study in which several systems, characterized by different sequence contexts, are simulated with the most popular force fields within the AMBER family, bcs1 and OL15, as well as with CHARMM36. Analysis of our results, together with their comparison with previous work focused on bsc0, allows us to unveil the differences in the predicted rigidity between the newest force fields and suggests a roadmap to test their performance against experiments. In the case of the stretch modulus, we reconcile these differences, showing that a single mapping between sequence-dependent conformation and elasticity via the crookedness parameter captures simultaneously the results of all force fields, supporting the key role of crookedness in the mechanical response of double-stranded DNA. © 2024 The Authors. Published by American Chemical Society.
47.
Ayani, C. G.; Pisarra, M.; Ibarburu, I. M.; Garnica, M.; Miranda, R.; Calleja, F.; Martín, F.; de Parga, A. L. Vázquez
Probing the Phase Transition to a Coherent 2D Kondo Lattice Journal Article
In: Small, vol. 20, no. 8, 2024.
@article{ayani_probing_2024,
title = {Probing the Phase Transition to a Coherent 2D Kondo Lattice},
author = {C. G. Ayani and M. Pisarra and I. M. Ibarburu and M. Garnica and R. Miranda and F. Calleja and F. Martín and A. L. Vázquez de Parga},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85174736445&doi=10.1002%2fsmll.202303275&partnerID=40&md5=dc1dffa367c7a6adb6025d5d6ceefb3b},
doi = {10.1002/smll.202303275},
year = {2024},
date = {2024-01-01},
journal = {Small},
volume = {20},
number = {8},
abstract = {Kondo lattices are systems with unusual electronic properties that stem from strong electron correlation, typically studied in intermetallic 3D compounds containing lanthanides or actinides. Lowering the dimensionality of the system enhances the role of electron correlations providing a new tuning knob for the search of novel properties in strongly correlated quantum matter. The realization of a 2D Kondo lattice by stacking a single-layer Mott insulator on a metallic surface is reported. The temperature of the system is steadily lowered and by using high-resolution scanning tunneling spectroscopy, the phase transition leading to the Kondo lattice is followed. Above 27 K the interaction between the Mott insulator and the metal is negligible and both keep their original electronic properties intact. Below 27 K the Kondo screening of the localized electrons in the Mott insulator begins and below 11 K the formation of a coherent quantum electronic state extended to the entire sample, i.e., the Kondo lattice, takes place. By means of density functional theory, the electronic properties of the system and its evolution with temperature are explained. The findings contribute to the exploration of unconventional states in 2D correlated materials. © 2023 The Authors. Small published by Wiley-VCH GmbH.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Kondo lattices are systems with unusual electronic properties that stem from strong electron correlation, typically studied in intermetallic 3D compounds containing lanthanides or actinides. Lowering the dimensionality of the system enhances the role of electron correlations providing a new tuning knob for the search of novel properties in strongly correlated quantum matter. The realization of a 2D Kondo lattice by stacking a single-layer Mott insulator on a metallic surface is reported. The temperature of the system is steadily lowered and by using high-resolution scanning tunneling spectroscopy, the phase transition leading to the Kondo lattice is followed. Above 27 K the interaction between the Mott insulator and the metal is negligible and both keep their original electronic properties intact. Below 27 K the Kondo screening of the localized electrons in the Mott insulator begins and below 11 K the formation of a coherent quantum electronic state extended to the entire sample, i.e., the Kondo lattice, takes place. By means of density functional theory, the electronic properties of the system and its evolution with temperature are explained. The findings contribute to the exploration of unconventional states in 2D correlated materials. © 2023 The Authors. Small published by Wiley-VCH GmbH.
48.
Baran, L.; Llombart, P.; Noya, E. G.; MacDowell, L. G.
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence. Journal Article
In: Molecular Physics, vol. 122, no. 21-22, 2024.
@article{baran_is_2024,
title = {Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.},
author = {L. Baran and P. Llombart and E. G. Noya and L. G. MacDowell},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85201070057&doi=10.1080%2f00268976.2024.2388800&partnerID=40&md5=2c5dc4ff4f39049c814db7ff0d4f5652},
doi = {10.1080/00268976.2024.2388800},
year = {2024},
date = {2024-01-01},
journal = {Molecular Physics},
volume = {122},
number = {21-22},
abstract = {A widely accepted phenomenological rule states that solids with free surfaces cannot be overheated. In this work we discuss this statement critically under the light of the statistical thermodynamics of interfacial roughening transitions. Our results show that the basal face of ice as described by the TIP4P/Ice model can remain mechanically stable for more than one hundred nanoseconds when overheated by 1 K, and for several hundreds of nanoseconds at smaller overheating despite the presence of a significant quasi-liquid layer at the surface. Such time scales, which are often of little experimental significance, can become a concern for the determination of melting points by computer simulations using the direct coexistence method. In the light of this observation, we reinterpret computer simulations of ice premelting and show that current results for the TIP4P/Ice model all imply a scenario of incomplete surface melting. Using a thermodynamic integration path, we reassess our own estimates for the Laplace pressure difference between water and vapour. These calculations are used to measure the disjoining pressure of premelting liquid films and allow us to confirm a minimum of the interfacial free energy at finite premelting thickness of about one nanometer. © 2024 Informa UK Limited, trading as Taylor & Francis Group.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
A widely accepted phenomenological rule states that solids with free surfaces cannot be overheated. In this work we discuss this statement critically under the light of the statistical thermodynamics of interfacial roughening transitions. Our results show that the basal face of ice as described by the TIP4P/Ice model can remain mechanically stable for more than one hundred nanoseconds when overheated by 1 K, and for several hundreds of nanoseconds at smaller overheating despite the presence of a significant quasi-liquid layer at the surface. Such time scales, which are often of little experimental significance, can become a concern for the determination of melting points by computer simulations using the direct coexistence method. In the light of this observation, we reinterpret computer simulations of ice premelting and show that current results for the TIP4P/Ice model all imply a scenario of incomplete surface melting. Using a thermodynamic integration path, we reassess our own estimates for the Laplace pressure difference between water and vapour. These calculations are used to measure the disjoining pressure of premelting liquid films and allow us to confirm a minimum of the interfacial free energy at finite premelting thickness of about one nanometer. © 2024 Informa UK Limited, trading as Taylor & Francis Group.
49.
Acciai, M.; Tesser, L.; Eriksson, J.; Sánchez, R.; Whitney, R. S.; Splettstoesser, J.
Constraints between entropy production and its fluctuations in nonthermal engines Journal Article
In: Physical Review B, vol. 109, no. 7, 2024.
@article{acciai_constraints_2024,
title = {Constraints between entropy production and its fluctuations in nonthermal engines},
author = {M. Acciai and L. Tesser and J. Eriksson and R. Sánchez and R. S. Whitney and J. Splettstoesser},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85184658008&doi=10.1103%2fPhysRevB.109.075405&partnerID=40&md5=d21f9f49674d74d3b916acd1f7a9a1a7},
doi = {10.1103/PhysRevB.109.075405},
year = {2024},
date = {2024-01-01},
journal = {Physical Review B},
volume = {109},
number = {7},
abstract = {We analyze a mesoscopic conductor autonomously performing a thermodynamically useful task, such as cooling or producing electrical power, in a part of the system - the working substance - by exploiting another terminal or set of terminals - the resource - that contains a stationary nonthermal (nonequilibrium) distribution. Thanks to the nonthermal properties of the resource, on average no exchange of particles or energy with the working substance is required to fulfill the task. This resembles the action of a demon, as long as only average quantities are considered. Here, we go beyond a description based on average currents and investigate the role of fluctuations in such a system. We show that a minimum level of entropy fluctuations in the system is necessary, whenever one is exploiting a certain entropy production in the resource terminal to perform a useful task in the working substance. For concrete implementations of the demonic nonthermal engine in three- and four-terminal electronic conductors in the quantum Hall regime, we compare the resource fluctuations to the entropy production in the resource and to the useful engine output (produced power or cooling power). © 2024 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by "https://www.kb.se/samverkan-och-utveckling/oppen-tillgang-och-bibsamkonsortiet/bibsamkonsortiet.html"Bibsam.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We analyze a mesoscopic conductor autonomously performing a thermodynamically useful task, such as cooling or producing electrical power, in a part of the system - the working substance - by exploiting another terminal or set of terminals - the resource - that contains a stationary nonthermal (nonequilibrium) distribution. Thanks to the nonthermal properties of the resource, on average no exchange of particles or energy with the working substance is required to fulfill the task. This resembles the action of a demon, as long as only average quantities are considered. Here, we go beyond a description based on average currents and investigate the role of fluctuations in such a system. We show that a minimum level of entropy fluctuations in the system is necessary, whenever one is exploiting a certain entropy production in the resource terminal to perform a useful task in the working substance. For concrete implementations of the demonic nonthermal engine in three- and four-terminal electronic conductors in the quantum Hall regime, we compare the resource fluctuations to the entropy production in the resource and to the useful engine output (produced power or cooling power). © 2024 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by "https://www.kb.se/samverkan-och-utveckling/oppen-tillgang-och-bibsamkonsortiet/bibsamkonsortiet.html"Bibsam.
50.
Machín, A.; Morant, C.; Márquez, F.
Advancements and Challenges in Solid-State Battery Technology: An In-Depth Review of Solid Electrolytes and Anode Innovations Journal Article
In: Batteries, vol. 10, no. 1, 2024.
@article{machin_advancements_2024,
title = {Advancements and Challenges in Solid-State Battery Technology: An In-Depth Review of Solid Electrolytes and Anode Innovations},
author = {A. Machín and C. Morant and F. Márquez},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85183346837&doi=10.3390%2fbatteries10010029&partnerID=40&md5=73b8c1e5e7d31af6719207fd39f4b994},
doi = {10.3390/batteries10010029},
year = {2024},
date = {2024-01-01},
journal = {Batteries},
volume = {10},
number = {1},
abstract = {The primary goal of this review is to provide a comprehensive overview of the state-of-the-art in solid-state batteries (SSBs), with a focus on recent advancements in solid electrolytes and anodes. The paper begins with a background on the evolution from liquid electrolyte lithium-ion batteries to advanced SSBs, highlighting their enhanced safety and energy density. It addresses the increasing demand for efficient, safe energy storage in applications like electric vehicles and portable electronics. A major part of the paper analyzes solid electrolytes, key to SSB technology. It classifies solid electrolytes as polymer-based, oxide-based, and sulfide-based, discussing their distinct properties and application suitability. The review also covers advancements in anode materials for SSBs, exploring materials like lithium metal, silicon, and intermetallic compounds, focusing on their capacity, durability, and compatibility with solid electrolytes. It addresses challenges in integrating these anode materials, like the interface stability and lithium dendrite growth. This review includes a discussion on the latest analytical techniques, experimental studies, and computational models to understand and improve the anode–solid electrolyte interface. These are crucial for tackling interfacial resistance and ensuring SSBs’ long-term stability and efficiency. Concluding, the paper suggests future research and development directions, highlighting SSBs’ potential in revolutionizing energy storage technologies. This review serves as a vital resource for academics, researchers, and industry professionals in advanced battery technology development. It offers a detailed overview of materials and technologies shaping SSBs’ future, providing insights into current challenges and potential solutions in this rapidly evolving field. © 2024 by the authors.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The primary goal of this review is to provide a comprehensive overview of the state-of-the-art in solid-state batteries (SSBs), with a focus on recent advancements in solid electrolytes and anodes. The paper begins with a background on the evolution from liquid electrolyte lithium-ion batteries to advanced SSBs, highlighting their enhanced safety and energy density. It addresses the increasing demand for efficient, safe energy storage in applications like electric vehicles and portable electronics. A major part of the paper analyzes solid electrolytes, key to SSB technology. It classifies solid electrolytes as polymer-based, oxide-based, and sulfide-based, discussing their distinct properties and application suitability. The review also covers advancements in anode materials for SSBs, exploring materials like lithium metal, silicon, and intermetallic compounds, focusing on their capacity, durability, and compatibility with solid electrolytes. It addresses challenges in integrating these anode materials, like the interface stability and lithium dendrite growth. This review includes a discussion on the latest analytical techniques, experimental studies, and computational models to understand and improve the anode–solid electrolyte interface. These are crucial for tackling interfacial resistance and ensuring SSBs’ long-term stability and efficiency. Concluding, the paper suggests future research and development directions, highlighting SSBs’ potential in revolutionizing energy storage technologies. This review serves as a vital resource for academics, researchers, and industry professionals in advanced battery technology development. It offers a detailed overview of materials and technologies shaping SSBs’ future, providing insights into current challenges and potential solutions in this rapidly evolving field. © 2024 by the authors.
51.
Zhang, F.; Oiticica, P. R. A.; Abad-Arredondo, J.; Arai, M. S.; Oliveira, O. N.; Jaque, D.; Dominguez, A. I. Fernandez; Camargo, A. S. S.; Haro-González, P.
Brownian Motion Governs the Plasmonic Enhancement of Colloidal Upconverting Nanoparticles Journal Article
In: Nano Letters, vol. 24, no. 12, pp. 3785–3792, 2024.
@article{zhang_brownian_2024,
title = {Brownian Motion Governs the Plasmonic Enhancement of Colloidal Upconverting Nanoparticles},
author = {F. Zhang and P. R. A. Oiticica and J. Abad-Arredondo and M. S. Arai and O. N. Oliveira and D. Jaque and A. I. Fernandez Dominguez and A. S. S. Camargo and P. Haro-González},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85188050671&doi=10.1021%2facs.nanolett.4c00379&partnerID=40&md5=28d33eb227c50a857c30c86d87f4298a},
doi = {10.1021/acs.nanolett.4c00379},
year = {2024},
date = {2024-01-01},
journal = {Nano Letters},
volume = {24},
number = {12},
pages = {3785–3792},
abstract = {Upconverting nanoparticles are essential in modern photonics due to their ability to convert infrared light to visible light. Despite their significance, they exhibit limited brightness, a key drawback that can be addressed by combining them with plasmonic nanoparticles. Plasmon-enhanced upconversion has been widely demonstrated in dry environments, where upconverting nanoparticles are immobilized, but constitutes a challenge in liquid media where Brownian motion competes against immobilization. This study employs optical tweezers for the three-dimensional manipulation of an individual upconverting nanoparticle, enabling the exploration of plasmon-enhanced upconversion luminescence in water. Contrary to expectation, experiments reveal a long-range (micrometer scale) and moderate (20%) enhancement in upconversion luminescence due to the plasmonic resonances of gold nanostructures. Comparison between experiments and numerical simulations evidences the key role of Brownian motion. It is demonstrated how the three-dimensional Brownian fluctuations of the upconverting nanoparticle lead to an “average effect” that explains the magnitude and spatial extension of luminescence enhancement. © 2024 The Authors. Published by American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Upconverting nanoparticles are essential in modern photonics due to their ability to convert infrared light to visible light. Despite their significance, they exhibit limited brightness, a key drawback that can be addressed by combining them with plasmonic nanoparticles. Plasmon-enhanced upconversion has been widely demonstrated in dry environments, where upconverting nanoparticles are immobilized, but constitutes a challenge in liquid media where Brownian motion competes against immobilization. This study employs optical tweezers for the three-dimensional manipulation of an individual upconverting nanoparticle, enabling the exploration of plasmon-enhanced upconversion luminescence in water. Contrary to expectation, experiments reveal a long-range (micrometer scale) and moderate (20%) enhancement in upconversion luminescence due to the plasmonic resonances of gold nanostructures. Comparison between experiments and numerical simulations evidences the key role of Brownian motion. It is demonstrated how the three-dimensional Brownian fluctuations of the upconverting nanoparticle lead to an “average effect” that explains the magnitude and spatial extension of luminescence enhancement. © 2024 The Authors. Published by American Chemical Society.
52.
Yao, J.; Simón-Fuente, S.; Lopez-Peña, G.; Gómez-Pastor, S.; Guisan-Ceinos, S.; Marin, R.; Rodríguez, E. Martín; Jaque, D.; Sanz-Rodríguez, F.; Ribagorda, M.; Ortgies, D. H.
Multifunctional azo-BODIPY-functionalised upconversion nanoparticles as sensors of hypoxia in biological environments Journal Article
In: Journal of Materials Chemistry C, 2024.
@article{yao_multifunctional_2024,
title = {Multifunctional azo-BODIPY-functionalised upconversion nanoparticles as sensors of hypoxia in biological environments},
author = {J. Yao and S. Simón-Fuente and G. Lopez-Peña and S. Gómez-Pastor and S. Guisan-Ceinos and R. Marin and E. Martín Rodríguez and D. Jaque and F. Sanz-Rodríguez and M. Ribagorda and D. H. Ortgies},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211340489&doi=10.1039%2fd4tc03302g&partnerID=40&md5=8381ecee5ad7bc3ea78e4323896bc333},
doi = {10.1039/d4tc03302g},
year = {2024},
date = {2024-01-01},
journal = {Journal of Materials Chemistry C},
abstract = {In this work, a hypoxia-sensitive nanoprobe is developed by coating the surface of upconverting core/shell nanoparticles (NaGdF4: 2%Yb3+, 3%Nd3+, 0.2%Tm3+/NaYF4) with a non-fluorescent azo-dye based on a boron-dipyrromethene functionalized azo compound. Azo-dyes are able to quench fluorescence emissions due to their N 00000000 00000000 00000000 00000000 11111111 00000000 11111111 00000000 00000000 00000000 N azo bond, which results in the absorption of most visible emissions of the nanoparticles. However, in a biological environment suffering hypoxia, the azo bond is reduced, which allows the recovery of the nanoparticles’ upconversion emissions. Thereby a near-infrared excitable sensor with an azo-dye is created and for the first time not only enables excitation via NIR at biocompatible 808 nm but also continuous imaging and tracking of the probe in the infrared due to NIR-emissions enabled by the dopant combination since quenching only occurs in the visible. These multifunctional (imaging and sensing) nanoparticles are characterized, their behaviour in reductive and hypoxic environments is determined and the detection of reducing conditions in a hypoxic environment is demonstrated in cells. © 2024 The Royal Society of Chemistry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this work, a hypoxia-sensitive nanoprobe is developed by coating the surface of upconverting core/shell nanoparticles (NaGdF4: 2%Yb3+, 3%Nd3+, 0.2%Tm3+/NaYF4) with a non-fluorescent azo-dye based on a boron-dipyrromethene functionalized azo compound. Azo-dyes are able to quench fluorescence emissions due to their N 00000000 00000000 00000000 00000000 11111111 00000000 11111111 00000000 00000000 00000000 N azo bond, which results in the absorption of most visible emissions of the nanoparticles. However, in a biological environment suffering hypoxia, the azo bond is reduced, which allows the recovery of the nanoparticles’ upconversion emissions. Thereby a near-infrared excitable sensor with an azo-dye is created and for the first time not only enables excitation via NIR at biocompatible 808 nm but also continuous imaging and tracking of the probe in the infrared due to NIR-emissions enabled by the dopant combination since quenching only occurs in the visible. These multifunctional (imaging and sensing) nanoparticles are characterized, their behaviour in reductive and hypoxic environments is determined and the detection of reducing conditions in a hypoxic environment is demonstrated in cells. © 2024 The Royal Society of Chemistry.
53.
Hernández-Pinilla, D.; Nogal, N.; Sánchez-García, L.; Carretero-Palacios, S.; Lima, K. Oliveira; Ferrier, A.; Goldner, P.; Bausá, L. E.; Ramírez, M. O.
Coupling Nd3+:Y2O3 fluorescent submicron particles to linear plasmonic chains Journal Article
In: Journal of Luminescence, vol. 265, 2024.
@article{hernandez-pinilla_coupling_2024,
title = {Coupling Nd3+:Y2O3 fluorescent submicron particles to linear plasmonic chains},
author = {D. Hernández-Pinilla and N. Nogal and L. Sánchez-García and S. Carretero-Palacios and K. Oliveira Lima and A. Ferrier and P. Goldner and L. E. Bausá and M. O. Ramírez},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172397532&doi=10.1016%2fj.jlumin.2023.120220&partnerID=40&md5=0c513c9ec6ae054c69e526d0433e3f17},
doi = {10.1016/j.jlumin.2023.120220},
year = {2024},
date = {2024-01-01},
journal = {Journal of Luminescence},
volume = {265},
abstract = {We report on the fabrication and optical characterization of a new hybrid material consisting of Nd3+ doped Y2O3 submicron particles associated with linear chains of plasmonic nanostructures. By drop-casting deposition, single Nd3+ doped Y2O3 polycrystalline particles are dispersed and located in the vicinities of plasmonic chains of silver nanoparticles formed on the surface a LiNbO3 substrate. The interaction between the plasmonic modes of the chain with the fluorescent yttria submicron particles is analyzed by micro-luminescence experiments. Orthogonal polarization configurations of the excitation radiation, namely, perpendicular and parallel to plasmonic chain axis, are employed to study the effect of the longitudinal and transverse chain plasmonic modes on the luminescence of the particles. A remarkable dependence of the emission intensity of the Nd3+:Y2O3 submicron particles on the excitation polarization is observed, showing the capability of plasmonic chains to modulate the emission of fluorescent submicron particles in contact with the chain. Numerical simulations evidence a different distribution of the excitation radiation field within the Nd3+:Y2O3 particle depending on the type of excited plasmonic mode, longitudinal or transversal, of the chain, and hence, the ability of plasmonic chains for controlling the emission of Rare Earth doped submicron particles. © 2023 The Authors},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We report on the fabrication and optical characterization of a new hybrid material consisting of Nd3+ doped Y2O3 submicron particles associated with linear chains of plasmonic nanostructures. By drop-casting deposition, single Nd3+ doped Y2O3 polycrystalline particles are dispersed and located in the vicinities of plasmonic chains of silver nanoparticles formed on the surface a LiNbO3 substrate. The interaction between the plasmonic modes of the chain with the fluorescent yttria submicron particles is analyzed by micro-luminescence experiments. Orthogonal polarization configurations of the excitation radiation, namely, perpendicular and parallel to plasmonic chain axis, are employed to study the effect of the longitudinal and transverse chain plasmonic modes on the luminescence of the particles. A remarkable dependence of the emission intensity of the Nd3+:Y2O3 submicron particles on the excitation polarization is observed, showing the capability of plasmonic chains to modulate the emission of fluorescent submicron particles in contact with the chain. Numerical simulations evidence a different distribution of the excitation radiation field within the Nd3+:Y2O3 particle depending on the type of excited plasmonic mode, longitudinal or transversal, of the chain, and hence, the ability of plasmonic chains for controlling the emission of Rare Earth doped submicron particles. © 2023 The Authors
54.
González-Rubio, G.; Llombart, P.; Zhou, J.; Geiss, H.; Peña-Rodríguez, O.; Gai, H.; Ni, B.; Rosenberg, R.; Cölfen, H.
Revisiting the Role of Seed Size for the Synthesis of Highly Uniform Sub-10 nm Length Gold Nanorods Journal Article
In: Chemistry of Materials, vol. 36, no. 4, pp. 1982–1997, 2024.
@article{gonzalez-rubio_revisiting_2024,
title = {Revisiting the Role of Seed Size for the Synthesis of Highly Uniform Sub-10 nm Length Gold Nanorods},
author = {G. González-Rubio and P. Llombart and J. Zhou and H. Geiss and O. Peña-Rodríguez and H. Gai and B. Ni and R. Rosenberg and H. Cölfen},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85185608608&doi=10.1021%2facs.chemmater.3c02866&partnerID=40&md5=74d61ee6e6598a053fe854258dde7216},
doi = {10.1021/acs.chemmater.3c02866},
year = {2024},
date = {2024-01-01},
journal = {Chemistry of Materials},
volume = {36},
number = {4},
pages = {1982–1997},
abstract = {Despite the advances achieved in the past decade in the seed-mediated synthesis of colloidal single-crystal gold nanorods (Au NRs), the seed size role in the Au NR formation is not fully understood. Moreover, although the anisotropic growth of single-crystal seeds typically occurs at sizes between 4 and 6 nm, synthesizing high-quality Au NRs with sub-10 nm lengths remains challenging. We investigated herein the effect of seed dimensions on the silver-assisted seed-mediated growth of single-crystal Au NRs with lengths below 10 nm in the presence of hexadecyltrimethylammonium bromide (CTAB). A strong relationship was found between the seed dimensions and the yield of Au NR formation, where 3.1 nm seeds displayed an optimal anisotropic grow behavior. This effect could be related to the different abilities of CTAB micelles to passivate gold seeds with distinct dimensions, as suggested by molecular dynamic experiments. Compared with the 1-2 nm seeds traditionally used in the Au NR synthesis, the enhanced ability of 3.1 nm seeds to evolve anisotropically facilitates the growth of high-quality Au NRs with sub-10 nm lengths in an unprecedented manner. An optimal concentration of silver was also critical for the efficient evolution of 3.1 nm seeds into sub-10 nm Au NRs. Moreover, the synthesized small Au NRs were used as anisotropic seeds to fabricate sub-10 nm diameter Au NRs with tunable aspect ratios and core-shell electrocatalysts. The insight gained on the role of seed size enabled us to develop an advanced reproducible and scalable route for the synthesis of Au NRs with sub-10 nm lengths. © 2024 The Authors. Published by American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Despite the advances achieved in the past decade in the seed-mediated synthesis of colloidal single-crystal gold nanorods (Au NRs), the seed size role in the Au NR formation is not fully understood. Moreover, although the anisotropic growth of single-crystal seeds typically occurs at sizes between 4 and 6 nm, synthesizing high-quality Au NRs with sub-10 nm lengths remains challenging. We investigated herein the effect of seed dimensions on the silver-assisted seed-mediated growth of single-crystal Au NRs with lengths below 10 nm in the presence of hexadecyltrimethylammonium bromide (CTAB). A strong relationship was found between the seed dimensions and the yield of Au NR formation, where 3.1 nm seeds displayed an optimal anisotropic grow behavior. This effect could be related to the different abilities of CTAB micelles to passivate gold seeds with distinct dimensions, as suggested by molecular dynamic experiments. Compared with the 1-2 nm seeds traditionally used in the Au NR synthesis, the enhanced ability of 3.1 nm seeds to evolve anisotropically facilitates the growth of high-quality Au NRs with sub-10 nm lengths in an unprecedented manner. An optimal concentration of silver was also critical for the efficient evolution of 3.1 nm seeds into sub-10 nm Au NRs. Moreover, the synthesized small Au NRs were used as anisotropic seeds to fabricate sub-10 nm diameter Au NRs with tunable aspect ratios and core-shell electrocatalysts. The insight gained on the role of seed size enabled us to develop an advanced reproducible and scalable route for the synthesis of Au NRs with sub-10 nm lengths. © 2024 The Authors. Published by American Chemical Society.
55.
Chacón, E.; Bresme, F.; Tarazona, P.
Elasticity of bilayer lipid membranes from their density correlation function Journal Article
In: Molecular Physics, vol. 122, no. 21-22, 2024.
@article{chacon_elasticity_2024,
title = {Elasticity of bilayer lipid membranes from their density correlation function},
author = {E. Chacón and F. Bresme and P. Tarazona},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85193051233&doi=10.1080%2f00268976.2024.2346262&partnerID=40&md5=5ea0f585c8a19e6139fcd75fdd0a4c60},
doi = {10.1080/00268976.2024.2346262},
year = {2024},
date = {2024-01-01},
journal = {Molecular Physics},
volume = {122},
number = {21-22},
abstract = {We study the density correlation function (DCF) of DPPC lipid bilayers. We compare Molecular Dynamics (MD) results with theoretical predictions obtained with a mesoscopic description, in terms of the lipid membrane elasticity. One key objective of our work is the quantification of the lipid membrane elasticity directly from the DCF, both for the membrane undulations and local membrane thickness. Our method does not require the definition of instantaneous surfaces or internal variables defining lipid orientations. Building on our previous work, here we focus on the intralayer correlations, i.e. the DCF of lipids residing on the same monolayer, by tracking only the position of the phosphorus atoms in a lipid head group. We demonstrate the relevance of the intralayer two-dimensional (2D) correlations to the total DCF. We further show that all-atom (AA) and coarse grained (CG) lipid forcefields, feature distintively different DCFs. The CG forcefield predicts results in good agreement with the mesoscopic predictions, for the entire wavevector range; the AA forcefield (CHARMM36) predict strong peristaltic fluctuations at long wavevectors (Formula presented.) nm (Formula presented.), which are absent in the CG lipid model (MARTINI). © 2024 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We study the density correlation function (DCF) of DPPC lipid bilayers. We compare Molecular Dynamics (MD) results with theoretical predictions obtained with a mesoscopic description, in terms of the lipid membrane elasticity. One key objective of our work is the quantification of the lipid membrane elasticity directly from the DCF, both for the membrane undulations and local membrane thickness. Our method does not require the definition of instantaneous surfaces or internal variables defining lipid orientations. Building on our previous work, here we focus on the intralayer correlations, i.e. the DCF of lipids residing on the same monolayer, by tracking only the position of the phosphorus atoms in a lipid head group. We demonstrate the relevance of the intralayer two-dimensional (2D) correlations to the total DCF. We further show that all-atom (AA) and coarse grained (CG) lipid forcefields, feature distintively different DCFs. The CG forcefield predicts results in good agreement with the mesoscopic predictions, for the entire wavevector range; the AA forcefield (CHARMM36) predict strong peristaltic fluctuations at long wavevectors (Formula presented.) nm (Formula presented.), which are absent in the CG lipid model (MARTINI). © 2024 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
56.
Suderow, H.
Superconducting density of states from scanning tunneling microscopy Book Section
In: Encyclopedia of Condensed Matter Physics, pp. V2:600–V2:615, 2024.
@incollection{suderow_superconducting_2024,
title = {Superconducting density of states from scanning tunneling microscopy},
author = {H. Suderow},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85212799027&doi=10.1016%2fB978-0-323-90800-9.00240-7&partnerID=40&md5=6d5d81375e751bf7c75f5abee65056f1},
doi = {10.1016/B978-0-323-90800-9.00240-7},
year = {2024},
date = {2024-01-01},
booktitle = {Encyclopedia of Condensed Matter Physics},
pages = {V2:600–V2:615},
abstract = {In Bardeen, Cooper and Schrieffer's (BCS) theory of superconductivity, the usual metallic parabolic nearly-free-electron band is modified by opening a gap at the Fermi level. The electronic density of states is zero within the gap and presents peaks at the gap edges. Many materials have superconducting properties that deviate from BCS theory and, as a consequence, the density of states is very different, too. The differently shaped density of states signals new paradigms in superconductivity, such as two-band, anisotropic, or multigap superconductivity. Here, measurements of the density of states obtained using Scanning tunneling microscopy (STM) in representative compounds are reviewed and future prospects of advances in superconductivity using STM are discussed. © 2024 Elsevier Ltd. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}
In Bardeen, Cooper and Schrieffer's (BCS) theory of superconductivity, the usual metallic parabolic nearly-free-electron band is modified by opening a gap at the Fermi level. The electronic density of states is zero within the gap and presents peaks at the gap edges. Many materials have superconducting properties that deviate from BCS theory and, as a consequence, the density of states is very different, too. The differently shaped density of states signals new paradigms in superconductivity, such as two-band, anisotropic, or multigap superconductivity. Here, measurements of the density of states obtained using Scanning tunneling microscopy (STM) in representative compounds are reviewed and future prospects of advances in superconductivity using STM are discussed. © 2024 Elsevier Ltd. All rights reserved.
57.
Uría-Álvarez, A. J.; Esteve-Paredes, J. J.; García-Blázquez, M. A.; Palacios, J. J.
Efficient computation of optical excitations in two-dimensional materials with the Xatu code Journal Article
In: Computer Physics Communications, vol. 295, 2024.
@article{uria-alvarez_efficient_2024,
title = {Efficient computation of optical excitations in two-dimensional materials with the Xatu code},
author = {A. J. Uría-Álvarez and J. J. Esteve-Paredes and M. A. García-Blázquez and J. J. Palacios},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85176939775&doi=10.1016%2fj.cpc.2023.109001&partnerID=40&md5=c6370a2e6c187957764948ec7203af0e},
doi = {10.1016/j.cpc.2023.109001},
year = {2024},
date = {2024-01-01},
journal = {Computer Physics Communications},
volume = {295},
abstract = {Here we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density functional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods. Program summary: Program Title: Xatu CPC Library link to program files: https://doi.org/10.17632/kj4rt95pvc.1 Developer's repository link: https://github.com/alejandrojuria/xatu Licensing provisions: GPLv3 Programming language: C++, Fortran, Python Nature of problem: The exciton spectrum is obtained as the solution of the Bethe-Salpeter equation for insulators and semi-conductors. Constructing the equation involves determining the screening of the electrostatic interaction and then determining the matrix elements of the interaction kernel, which are computationally-intensive tasks, specially if one takes a purely ab-initio approach. Solution method: The Bethe-Salpeter equation can be efficiently set up and solved assuming that the basis of the reference electronic structure calculation, obtained either from tight-binding models or density functional theory with actual localized orbitals, corresponds to point-like localized orbitals. This, in addition to using an effective screening instead of computing the dielectric constant, allows to obtain the interaction kernel at very low computational cost and, thereof, the exciton spectrum as well as the light absorption of materials. Additional comments including restrictions and unusual features: The code requires using at least C++11, given that it uses version-specific features. All linear algebra routines have been delegated to the Armadillo library. © 2023 The Author(s)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Here we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density functional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods. Program summary: Program Title: Xatu CPC Library link to program files: https://doi.org/10.17632/kj4rt95pvc.1 Developer's repository link: https://github.com/alejandrojuria/xatu Licensing provisions: GPLv3 Programming language: C++, Fortran, Python Nature of problem: The exciton spectrum is obtained as the solution of the Bethe-Salpeter equation for insulators and semi-conductors. Constructing the equation involves determining the screening of the electrostatic interaction and then determining the matrix elements of the interaction kernel, which are computationally-intensive tasks, specially if one takes a purely ab-initio approach. Solution method: The Bethe-Salpeter equation can be efficiently set up and solved assuming that the basis of the reference electronic structure calculation, obtained either from tight-binding models or density functional theory with actual localized orbitals, corresponds to point-like localized orbitals. This, in addition to using an effective screening instead of computing the dielectric constant, allows to obtain the interaction kernel at very low computational cost and, thereof, the exciton spectrum as well as the light absorption of materials. Additional comments including restrictions and unusual features: The code requires using at least C++11, given that it uses version-specific features. All linear algebra routines have been delegated to the Armadillo library. © 2023 The Author(s)
58.
García, A. Fernández; Garcia-Lechuga, M.; Rueda, F. Agulló; Zuazo, J. Rubio; Silvan, M. Manso
Femtosecond laser thinning for resistivity control of tungsten ditelluride thin-films synthesized from sol-gel deposited tungsten oxide Journal Article
In: Surfaces and Interfaces, vol. 44, 2024.
@article{fernandez_garcia_femtosecond_2024,
title = {Femtosecond laser thinning for resistivity control of tungsten ditelluride thin-films synthesized from sol-gel deposited tungsten oxide},
author = {A. Fernández García and M. Garcia-Lechuga and F. Agulló Rueda and J. Rubio Zuazo and M. Manso Silvan},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85179056683&doi=10.1016%2fj.surfin.2023.103668&partnerID=40&md5=e1233a1663593846b0f34990f91ca01a},
doi = {10.1016/j.surfin.2023.103668},
year = {2024},
date = {2024-01-01},
journal = {Surfaces and Interfaces},
volume = {44},
abstract = {In this work we present a route for fabricating WTe2 thin-films together with femtosecond laser post processing, enabling to finely control the conductivity. First, we produce amorphous films of WO3 on Si by spin-coating a sol-gel precursor followed by a consolidating annealing and a reduction process in partial H2 atmosphere, leading to porous metallic tungsten cluster layers. To achieve WTe2, the films were exposed to the chalcogen vapours by isothermal closed space vapor transport. The formation of a tungsten ditelluride film composed of piled crystals could be confirmed and a gradient of surface rich Te identified through hard X-ray photoelectron spectroscopy. Finally, it is demonstrated that resistivity can be changed from 0.2 mΩ.m to 1 mΩ.m, while keeping the material characteristics. An anisotropic conductivity can be induced by direct selective thinning with fs laser writing (350 fs pulse duration, 515 nm laser wavelength) of 1D stripes. The obtained results, demonstrate that laser processing is a promising thin-film post-processing technique that can be applied to 2D transition metal dichalcogenide thin films. © 2023 The Authors},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this work we present a route for fabricating WTe2 thin-films together with femtosecond laser post processing, enabling to finely control the conductivity. First, we produce amorphous films of WO3 on Si by spin-coating a sol-gel precursor followed by a consolidating annealing and a reduction process in partial H2 atmosphere, leading to porous metallic tungsten cluster layers. To achieve WTe2, the films were exposed to the chalcogen vapours by isothermal closed space vapor transport. The formation of a tungsten ditelluride film composed of piled crystals could be confirmed and a gradient of surface rich Te identified through hard X-ray photoelectron spectroscopy. Finally, it is demonstrated that resistivity can be changed from 0.2 mΩ.m to 1 mΩ.m, while keeping the material characteristics. An anisotropic conductivity can be induced by direct selective thinning with fs laser writing (350 fs pulse duration, 515 nm laser wavelength) of 1D stripes. The obtained results, demonstrate that laser processing is a promising thin-film post-processing technique that can be applied to 2D transition metal dichalcogenide thin films. © 2023 The Authors
59.
Machín, A.; Morant, C.; Soto-Vázquez, L.; Resto, E.; Ducongé, J.; Cotto, M.; Berríos-Rolón, P. J.; Martínez-Perales, C.; Márquez, F.
In: Materials, vol. 17, no. 5, 2024.
@article{machin_synergistic_2024,
title = {Synergistic Effects of Co3O4-gC3N4-Coated ZnO Nanoparticles: A Novel Approach for Enhanced Photocatalytic Degradation of Ciprofloxacin and Hydrogen Evolution via Water Splitting},
author = {A. Machín and C. Morant and L. Soto-Vázquez and E. Resto and J. Ducongé and M. Cotto and P. J. Berríos-Rolón and C. Martínez-Perales and F. Márquez},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85187883779&doi=10.3390%2fma17051059&partnerID=40&md5=ee52b642e3216f5ae5fc537a4b3314b2},
doi = {10.3390/ma17051059},
year = {2024},
date = {2024-01-01},
journal = {Materials},
volume = {17},
number = {5},
abstract = {This research evaluates the efficacy of catalysts based on Co3O4-gC3N4@ZnONPs in the degradation of ciprofloxacin (CFX) and the photocatalytic production of H2 through water splitting. The results show that CFX experiences prompt photodegradation, with rates reaching up to 99% within 60 min. Notably, the 5% (Co3O4-gC3N4)@ZnONPs emerged as the most potent catalyst. The recyclability studies of the catalyst revealed a minimal activity loss, approximately 6%, after 15 usage cycles. Using gas chromatography–mass spectrometry (GC-MS) techniques, the by-products of CFX photodegradation were identified, which enabled the determination of the potential degradation pathway and its resultant products. Comprehensive assessments involving photoluminescence, bandgap evaluations, and the study of scavenger reactions revealed a degradation mechanism driven primarily by superoxide radicals. Moreover, the catalysts demonstrated robust performance in H2 photocatalytic production, with some achieving outputs as high as 1407 µmol/hg in the visible spectrum (around 500 nm). Such findings underline the potential of these materials in environmental endeavors, targeting both water purification from organic pollutants and energy applications. © 2024 by the authors.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This research evaluates the efficacy of catalysts based on Co3O4-gC3N4@ZnONPs in the degradation of ciprofloxacin (CFX) and the photocatalytic production of H2 through water splitting. The results show that CFX experiences prompt photodegradation, with rates reaching up to 99% within 60 min. Notably, the 5% (Co3O4-gC3N4)@ZnONPs emerged as the most potent catalyst. The recyclability studies of the catalyst revealed a minimal activity loss, approximately 6%, after 15 usage cycles. Using gas chromatography–mass spectrometry (GC-MS) techniques, the by-products of CFX photodegradation were identified, which enabled the determination of the potential degradation pathway and its resultant products. Comprehensive assessments involving photoluminescence, bandgap evaluations, and the study of scavenger reactions revealed a degradation mechanism driven primarily by superoxide radicals. Moreover, the catalysts demonstrated robust performance in H2 photocatalytic production, with some achieving outputs as high as 1407 µmol/hg in the visible spectrum (around 500 nm). Such findings underline the potential of these materials in environmental endeavors, targeting both water purification from organic pollutants and energy applications. © 2024 by the authors.
60.
López, M. F.; García-Elcano, I.; Bravo-Abad, J.; Merino, J.
Emergence of spinon Fermi arcs in the Weyl-Mott metal-insulator transition Journal Article
In: Physical Review B, vol. 109, no. 8, 2024.
@article{lopez_emergence_2024,
title = {Emergence of spinon Fermi arcs in the Weyl-Mott metal-insulator transition},
author = {M. F. López and I. García-Elcano and J. Bravo-Abad and J. Merino},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85186251352&doi=10.1103%2fPhysRevB.109.085137&partnerID=40&md5=5f5bce75b0efa13f9a36a1337fd37d16},
doi = {10.1103/PhysRevB.109.085137},
year = {2024},
date = {2024-01-01},
journal = {Physical Review B},
volume = {109},
number = {8},
abstract = {The Weyl-Mott insulator (WMI) has been postulated as a novel type of correlated insulator with nontrivial topological properties. We introduce a minimal microscopic model that captures generic features of the WMI transition in Weyl semimetals. The model hosts a bulk Mott insulator with spinon Fermi arcs on its surfaces which we identify as a WMI, i.e., a U(1) Weyl quantum spin liquid. At finite temperatures, we find an intermediate Weyl semimetallic phase with no quasiparticles which is consistent with the bad semimetallic behavior observed in pyrochlore iridates, A2Ir2O7, close to the Mott transition. Spinon Fermi arcs lead to a suppression of the bulk Mott gap at the surface of the WMI, in contrast to the gap enhancement expected in conventional Mott insulators, which can be detected through angular resolved photoemission spectroscopy. © 2024 American Physical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The Weyl-Mott insulator (WMI) has been postulated as a novel type of correlated insulator with nontrivial topological properties. We introduce a minimal microscopic model that captures generic features of the WMI transition in Weyl semimetals. The model hosts a bulk Mott insulator with spinon Fermi arcs on its surfaces which we identify as a WMI, i.e., a U(1) Weyl quantum spin liquid. At finite temperatures, we find an intermediate Weyl semimetallic phase with no quasiparticles which is consistent with the bad semimetallic behavior observed in pyrochlore iridates, A2Ir2O7, close to the Mott transition. Spinon Fermi arcs lead to a suppression of the bulk Mott gap at the surface of the WMI, in contrast to the gap enhancement expected in conventional Mott insulators, which can be detected through angular resolved photoemission spectroscopy. © 2024 American Physical Society.