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RESEARCH PAPER · Journal of Materials Chemistry A · 2022

Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials

Ernesto J. Blancas, José J. Plata, Julia Santana-Andreo, Felipe Lemus-Prieto, Antonio M. Márquez, Javier Fdez. Sanz

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Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materialsOriginalIn silico modeling of inorganic thermoelectric materials2A unique [Sb 6 O 2 S 13 ] 12− finite chain in oxychalcogenide Ba 6 Sb 6 O 2 S 13 leading to ultra-low thermal conductivity and giant birefringence12Harnessing the unusually strong improvement of thermoelectric performance of AgInTe 2 with nanostructuring18Predicting lattice thermal conductivity via machine learning: a mini review104Comprehensive review on multiple mixed-anion ligands, physicochemical performances and application prospects in metal oxysulfides32Approaching high thermoelectric performance in p-type Cu3SbS4-based materials by rational electronic and nano/microstructural engineering15Large difference of lattice thermal conductivity between thermoelectric compounds Cu3VSe4 and Tl3VSe4: Elasticity, anharmonicity and chemical bonding from first-principles calculation4High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites21Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials14Challenges Reconciling Theory and Experiments in the Prediction of Lattice Thermal Conductivity: The Case of Cu-Based Sulvanites3Enhancing the thermoelectric figure of merit of BiN via polymorphism, pressure, and nanostructuring5Thermodynamics of solids including anharmonicity through quasiparticle theory17BiAgOTe nanosheets with enhanced photoresponse ability: an experimental and computational study6Chalcogen-mediated band tuning, optoelectronic and transport properties of LaCuXO (X = Se, Te) Oxychalcogenides: First-principles study3

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  1. In silico modeling of inorganic thermoelectric materials

    Elsevier eBooks · 2022-09-24

    José J. Plata, Pinku Nath, Javier Fdez. Sanz, Antonio M. Márquez

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  2. A unique [Sb 6 O 2 S 13 ] 12− finite chain in oxychalcogenide Ba 6 Sb 6 O 2 S 13 leading to ultra-low thermal conductivity and giant birefringence

    Inorganic Chemistry Frontiers · 2023-01-01

    Yong‐Fang Shi, Shenghua Zhou, Pengfei Liu, Xin‐Tao Wu, Hua Lin, Qi‐Long Zhu

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  3. Harnessing the unusually strong improvement of thermoelectric performance of AgInTe 2 with nanostructuring

    Journal of Materials Chemistry A · 2023-01-01

    José J. Plata, Ernesto J. Blancas, Antonio M. Márquez, Víctor Posligua, Javier Fdez. Sanz, Ricardo Grau‐Crespo

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  4. Predicting lattice thermal conductivity via machine learning: a mini review

    npj Computational Materials · 2023-01-10

    Yufeng Luo, Mengke Li, Hongmei Yuan, Huijun Liu, Ying Fang

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  5. Comprehensive review on multiple mixed-anion ligands, physicochemical performances and application prospects in metal oxysulfides

    Coordination Chemistry Reviews · 2023-04-05

    Jing Xu, Kui Wu

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  6. Approaching high thermoelectric performance in p-type Cu3SbS4-based materials by rational electronic and nano/microstructural engineering

    Chemical Engineering Journal · 2023-06-07

    Jingwen Yang, Xiao‐Lei Shi, Qishuo Yang, Weixia Shen, Meng Li, Zhuangfei Zhang, Wei‐Di Liu, Chao Fang, Yuanqing Mao, Qianqian Wang, Liangchao Chen, Biao Wan, Yuewen Zhang, Xiaopeng Jia, Zhi‐Gang Chen

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  7. Large difference of lattice thermal conductivity between thermoelectric compounds Cu3VSe4 and Tl3VSe4: Elasticity, anharmonicity and chemical bonding from first-principles calculation

    Materials Today Communications · 2023-11-04

    Dingfeng Yang, Shuling Chen, Hongzheng Pu, Mingyu Pi, Yuanyuan Li

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  8. High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites

    ACS Applied Materials & Interfaces · 2024-01-22

    Julia Santana-Andreo, Antonio M. Márquez, José J. Plata, Ernesto J. Blancas, José‐Luis González‐Sánchez, Javier Fdez. Sanz, Pinku Nath

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  9. Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials

    ACS Applied Materials & Interfaces · 2024-05-21

    Adolfo E. Rosado-Miranda, Víctor Posligua, Javier Fdez. Sanz, Antonio M. Márquez, Pinku Nath, José J. Plata

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  10. Challenges Reconciling Theory and Experiments in the Prediction of Lattice Thermal Conductivity: The Case of Cu-Based Sulvanites

    Chemistry of Materials · 2024-09-04

    Irene Caro-Campos, Marta María González-Barrios, Oscar Juan Dura, Erik Fransson, José J. Plata, David Ávila‐Brande, Javier Fdez. Sanz, Jesús Prado‐Gonjal, Antonio M. Márquez

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  11. Enhancing the thermoelectric figure of merit of BiN via polymorphism, pressure, and nanostructuring

    Journal of Materials Chemistry A · 2024-11-11

    Elena R. Remesal, Víctor Posligua, Miguel Mahillo-Paniagua, Konstantin V. Glazyrin, Javier Fdez. Sanz, Antonio M. Márquez, José J. Plata

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  12. Thermodynamics of solids including anharmonicity through quasiparticle theory

    npj Computational Materials · 2024-11-22

    Ernesto J. Blancas, Álvaro Lobato, Fernando Izquierdo‐Ruiz, Antonio M. Márquez, José Manuel Recio, Pinku Nath, José J. Plata, Alberto Otero‐de‐la‐Roza

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  13. BiAgOTe nanosheets with enhanced photoresponse ability: an experimental and computational study

    Nanoscale · 2025-01-01

    Prabhukrupa Chinmay Kumar, Jnanranjan Panda, Lokanath Patra, Swosti Mohanty, Chinnaiyah Sripan, Ramakanta Naik

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  14. Chalcogen-mediated band tuning, optoelectronic and transport properties of LaCuXO (X = Se, Te) Oxychalcogenides: First-principles study

    Chemical Physics Letters · 2025-06-18

    Banat Gul, Safia Abdullah R Alharbi, Muhammad Salman Khan, Siti Maisarah Aziz

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