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RESEARCH PAPER · Applied Physics Reviews · 2024

Antibonding valence states induce low lattice thermal conductivity in metal halide semiconductors

Mohammad Ubaid, Paribesh Acharyya, Suneet K. Maharana, Kanishka Biswas, Koushik Pal

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Antibonding valence states induce low lattice thermal conductivity in metal halide semiconductorsOriginalGlassy ultralow thermal conductivity in Cs 2 TiX 6 (X = Cl, Br, I) arises from bond weakening0Weak Chemical Bonds and High Electrical Conductivities Lead to High Thermoelectric Performance in Zintl Compounds Sr 2 CdX 2 (X = As, Sb, and Bi)7Optimization mechanism of laminated ceramic package structure on the regulation of semiconductor cooling performance1Optimizing porous carbon Nanospheres as supports for enhanced Electrocatalytic performance of platinum-based catalysts8Interplay Between Lone Pair Stereochemical Activity and Structural Anisotropy Drives Ultralow Thermal Conductivity in Layered AGeS 3 (A = Pb, Sn) Metal Sulfides10Lattice thermal conductivity of CsSnBr3/Cs2SnBr6 interface from ab initio based neuroevolution potential simulations3Strong crystalline thermal insulation induced by extended antibonding states12Anisotropic thermoelectric transport in ferroelastic InSeX (X = Br, I) monolayers with ultralow lattice thermal conductivity6Phonon thermal transport in M Te X 4 ( M = Zr, Hf; X = S, Se) monolayers: Role of antibonding states and higher-order phonon anharmonicity5Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in Ba Cu Gd Te 32First-principles investigations of structural, electronic and optical properties of cubic and tetragonal IrO23Designing high-performance thermoelectrics through chalcogen engineering in InSe-based layered materials1Interplay of symmetry breaking and bilayer coupling in Janus MSe 0.5 Te 0.5 thermoelectrics0Shear vibration of clusters enabled ultralow thermal conductivity in Rb3Bi2I9 single crystals0Theoretical investigation on thermoelectric properties of layered LiCuS: Mechanism of antibonding-state-induced anharmonicity and the role of four-phonon scattering3Cu 7.62 Bi 6 Se 12 Cl 6 I: Discovery of a Low Band Gap, Low Thermal Conductivity Mixed-Anion Material0Intrinsically ultralow thermal conductivity in all-inorganic superatomic bulk crystals0Atomistic origin of low thermal conductivity in quaternary chalcogenides Cu(Cd, Zn) 2 InTe 40Octahedral tilting and B-site off-centering in halide perovskites are not coupled7Contrasting Lone-Pair Stereochemistry in Sb 3+ and Bi 3+ Chalcogenides: Implications for Structure and Phonon Transport2Te-induced asymmetry in Janus M S e 0.5 T e 0.5 monolayers: Pathways to low thermal conductivity and high carrier mobility1Innovative technologies for solar energy conversion: A review of emerging materials and their efficiency trends1Ferroelastic iodine–telluride monolayer In 2 I 2 Te 2 with low lattice thermal conductivity and high-ZT tunable thermoelectric anisotropy2Two-dimensional monolayer CuXSe2 (X = Cl, Br) as a potential medium-temperature thermoelectric material1A Critical Assessment of Bonding Descriptors for Predicting Materials Properties1Antibonding-induced anharmonicity and orbital anisotropy enable high thermoelectric performance in layered PbI20Chemical Bonding and Crystal Structure Design for Low Thermal Conductivity in Inorganic Solids0

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  1. Glassy ultralow thermal conductivity in Cs 2 TiX 6 (X = Cl, Br, I) arises from bond weakening

    Journal of Materials Chemistry C · 2025-01-01

    Jiang‐Jiang Ma, Li-Fang Hu, Rongrong Ma, Luyao Wu, Mei Ge, Kexun Li, Junfeng Zhang

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  2. Weak Chemical Bonds and High Electrical Conductivities Lead to High Thermoelectric Performance in Zintl Compounds Sr 2 CdX 2 (X = As, Sb, and Bi)

    Inorganic Chemistry · 2025-04-17

    Zhongjuan Han, Jinbao Wang, Chengwei Zhang, Zhonghao Xia, Jiangang He

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  3. Optimization mechanism of laminated ceramic package structure on the regulation of semiconductor cooling performance

    Scientific Reports · 2025-04-26

    Shifeng Yan, Qian Zhao, Faxiang Wang, Yurun Bai, Tianxiang Liu, Wenzhong Guo, Changfu Zhang

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  4. Optimizing porous carbon Nanospheres as supports for enhanced Electrocatalytic performance of platinum-based catalysts

    Journal of Colloid and Interface Science · 2025-07-02

    Wenjing He, Linghao Zhu, Xinliang Zhou, Jianliang Cao, Yuzhu Qi, Ning Zhang, Jin Li, Naiteng Wu, Xianming Liu

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  5. Interplay Between Lone Pair Stereochemical Activity and Structural Anisotropy Drives Ultralow Thermal Conductivity in Layered AGeS 3 (A = Pb, Sn) Metal Sulfides

    Journal of the American Chemical Society · 2025-07-10

    Paribesh Acharyya, Koushik Pal, Xingchen Shen, Bin Zhang, Bernard Raveau, Passuti Sara, Philippe Boullay, Pierric Lemoine, B. Malaman, Christophe Candolfi, Adèle Renaud, Xiaoyuan Zhou, Tristan Barbier, Emmanuel Guilmeau

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  6. Lattice thermal conductivity of CsSnBr3/Cs2SnBr6 interface from ab initio based neuroevolution potential simulations

    The Journal of Chemical Physics · 2025-07-25

    Jinge Han, Jun Tang, Hehuan Bai, Yanru Guo, Haochen Tong, Zhigang Zang, Ru Li

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  7. Strong crystalline thermal insulation induced by extended antibonding states

    Nature Communications · 2025-08-26

    Ruihuan Cheng, Chen Wang, Niuchang Ouyang, Christophe Candolfi, Emmanuel Guilmeau, Xingchen Shen, Yue Chen

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  8. Anisotropic thermoelectric transport in ferroelastic InSeX (X = Br, I) monolayers with ultralow lattice thermal conductivity

    Computational Materials Science · 2025-08-27

    Weinan Zheng, Xinyang Li, Qiuyun Wang, Anmin Chen

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  9. Phonon thermal transport in M Te X 4 ( M = Zr, Hf; X = S, Se) monolayers: Role of antibonding states and higher-order phonon anharmonicity

    Physical Review Applied · 2025-09-09

    Xiaoxia Wang, Zhunyun Tang, Jin Li, Chaoyu He, Mingxing Chen, Chao Wei Tang, Tao Ouyang

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  10. Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in Ba Cu Gd Te 3

    Physical Review Applied · 2025-09-09

    Jyoti Duhan, Chris M. Wolverton, Koushik Pal

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  11. First-principles investigations of structural, electronic and optical properties of cubic and tetragonal IrO2

    Vacuum · 2025-09-16

    Nan Wang, Yonghua Duan, Lin Su, Lishi Ma, Ancang Yang, Linhui Su, Bo Huang, Mengnie Victor Li

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  12. Designing high-performance thermoelectrics through chalcogen engineering in InSe-based layered materials

    Physical Chemistry Chemical Physics · 2026-01-01

    Shivani Vinod, Tanu Choudhary, Raju Kumar Biswas

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  13. Interplay of symmetry breaking and bilayer coupling in Janus MSe 0.5 Te 0.5 thermoelectrics

    Physical Chemistry Chemical Physics · 2026-01-01

    Jipin Peter, Raju Kumar Biswas

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  14. Shear vibration of clusters enabled ultralow thermal conductivity in Rb3Bi2I9 single crystals

    SSRN Electronic Journal · 2026-01-01

    Linjie Wu, Zhiwei Chen, Zesheng Zeng, Yueyue Cheng, Chuangyuan Li, Yue Chen, Zheng Yu Zhou, Jun Luo, Yanzhong Pei

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  15. Theoretical investigation on thermoelectric properties of layered LiCuS: Mechanism of antibonding-state-induced anharmonicity and the role of four-phonon scattering

    Vacuum · 2026-01-09

    Jin Tao, Mingyao Xiong, Dan Huang

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  16. Cu 7.62 Bi 6 Se 12 Cl 6 I: Discovery of a Low Band Gap, Low Thermal Conductivity Mixed-Anion Material

    Chemistry of Materials · 2026-02-24

    Cara J. Hawkins, Batoul Almoussawi, Jan P. Scheifers, Manel Sonni, Aeshah A. Almushawwah, Troy D. Manning, Marco Zanella, Craig M. Robertson, Luke M. Daniels, Tim D. Veal, John B. Claridge, Matthew J. Rosseinsky

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  17. Intrinsically ultralow thermal conductivity in all-inorganic superatomic bulk crystals

    Applied Physics Reviews · 2026-03-01

    Mingzhang Yang, Yuxi Wang, Jun Deng, Tianping Ying, Qinghua Zhang, Nianjie Liang, Xiaobing Liu, Bai Song, Jiangang Guo, Xiaolong Chen

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  18. Atomistic origin of low thermal conductivity in quaternary chalcogenides Cu(Cd, Zn) 2 InTe 4

    Journal of Physics Condensed Matter · 2026-03-10

    Nirmalya Jana, Amit Agarwal, Koushik Pal

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  19. Octahedral tilting and B-site off-centering in halide perovskites are not coupled

    Nature Communications · 2026-03-23

    Colin M. Hylton-Farrington, Richard C. Remsing

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  20. Contrasting Lone-Pair Stereochemistry in Sb 3+ and Bi 3+ Chalcogenides: Implications for Structure and Phonon Transport

    Chemistry of Materials · 2026-04-16

    Minati Tiadi, Animesh Bhui, Mohammad Ubaid, Pierric Lemoine, Carmelo Prestipino, Bernard Raveau, Gaelle Riou, Lei Wu, Bin Zhang, Xiaoyuan Zhou, Christophe Candolfi, Priyanshu Sharma, Koushik Pal, Prithwija Mandal, Ajay Soni, Adèle Renaud, Emmanuel Guilmeau

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  21. Te-induced asymmetry in Janus M S e 0.5 T e 0.5 monolayers: Pathways to low thermal conductivity and high carrier mobility

    Physical review. B./Physical review. B · 2026-04-24

    Jipin Peter, Raju Kumar Biswas

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  22. Innovative technologies for solar energy conversion: A review of emerging materials and their efficiency trends

    Nano-Structures & Nano-Objects · 2026-05-01

    Fawad Ahmad, Esha Malik, Syeda Sadaf Batool, Shajia Rehman, Nishat Fatima, Muhammad Muntazir Mehdi Khan, Suchandra Bhattacharjee, Mudassar Maraj

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  23. Ferroelastic iodine–telluride monolayer In 2 I 2 Te 2 with low lattice thermal conductivity and high-ZT tunable thermoelectric anisotropy

    Physica Scripta · 2026-05-22

    Yutong Chen, Xiangyu Zeng, Ying Wang, Wenjun Sun, Anmin Chen, Mingxing Jin

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  24. Two-dimensional monolayer CuXSe2 (X = Cl, Br) as a potential medium-temperature thermoelectric material

    Applied Physics Letters · 2026-06-08

    Shuaibo Hao, Yuli Yan, Xinying Li, Xiaowei Xuan, R U N Z H I Li, Jingyuan Qi, Shuaijie Wang, Guangbiao Zhang

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  25. A Critical Assessment of Bonding Descriptors for Predicting Materials Properties

    Advanced Intelligent Discovery · 2026-06-09

    Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen, Christina Ertural, Philipp Benner, Gian‐Marco Rignanese, Janine George

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  26. Antibonding-induced anharmonicity and orbital anisotropy enable high thermoelectric performance in layered PbI2

    Computational Condensed Matter · 2026-07-08

    Tingting Wang, Wenjie Xiong, Wu Yu, Geng Li, Shuming Zeng

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  27. Chemical Bonding and Crystal Structure Design for Low Thermal Conductivity in Inorganic Solids

    Advanced Materials · 2026-08-20

    Ivy Maria, Anustoop Das, Riddhimoy Pathak, Kanishka Biswas

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