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RESEARCH PAPER · Chemical Engineering Journal · 2024

Layered PrZnOX (X = P, As) compounds: Promising n-type thermoelectric materials with low lattice thermal conductivity

Xiaodong Li, Shulin Bai, Da Wan, Jingyi Zhang, Mengxiu Wu, Peng Ai, Shuwei Tang

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Layered PrZnOX (X = P, As) compounds: Promising n-type thermoelectric materials with low lattice thermal conductivityOriginalThermoelectric Properties of Layered BaFZnP Material in Consideration of Fourth-Order Anharmonicity and Multiple Carrier Scattering Rates: First-Principles Calculations14Low lattice thermal conductivity induced by interlayer anharmonicity in p-type BaFZnAs compound with high thermoelectric performance7Revealing the Origin of Anisotropic Rashba Spin‐Orbital Splitting and Four‐Phonon Scattering in Strontium‐Tin‐Selenium Thermoelectrics41Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity15Thermoelectric performance of Bi2Sn2Te6 monolayer with ultralow lattice thermal conductivity induced by hybrid bonding properties: A theoretical prediction8Low Lattice Thermal Conductivity and Anisotropic Thermal Transport Properties of the Layered BiAgOTe Material in Consideration of Four-Phonon Scattering: A First-Principles Investigation9Low lattice thermal conductivity induced by antibonding sp-hybridization in Sb2Sn2Te6 monolayer with high thermoelectric performance: A First-principles calculation2Dual role of lone pair electron and rattling vibration in Zintl phase BaCaPb thermoelectric material26Rattling vibration-induced low lattice thermal conductivity in Zintl-phase CaLiBi thermoelectrics5Tailoring thermoelectric properties of ALD grown ZnO thin films: Effect of Al/Mg doping and post-annealing treatment12Cation-Driven Vibrational Hierarchy in NaCdX (X = As, Sb) Thermoelectrics: From Static Insulation to Rattling-Like Dissipation40Band convergence and phonon localization in introducing high thermoelectric performance for Zintl-phase SrLiBi material: A theoretical investigation6Theoretical Study of Low Lattice Thermal Conductivity Induced by Antibonding and Acoustic–Optical Coupling in Nanolayered NdAgTeO Thermoelectric Material with High ZT12Strong anharmonic phonon scattering induced low lattice thermal conductivity in La2Sn2Se6 monolayer with high thermoelectric performance2Synergistically Tuning Thermoelectric Properties of BaCdPF via Strain Engineering4Lattice Vibrational Hierarchy and Mean-Free-Path Filtering in Bi 6 Cu 2 Se 4 O 6 Superlattice Thermoelectrics24Low lattice thermal conductivity driven by lone-pair electron and rattling dissipation in the Zintl-phase BaCaSn thermoelectric material24Toward Efficient Thermoelectric Materials and Devices: Advances, Challenges, and Opportunities259Anharmonic rattling vibrations and multivalley bands in enabling Zintl-phase YbZn2X2 (X = As, Sb) thermoelectrics7Multivalley degeneracy and rattling-like effect in the layered GdZnSbO thermoelectric material1Synergistic enhancement of thermoelectric performance in p-type polycrystalline SnSe via HPHT processing and CuS doping2Rattling-induced anharmonicity and multi-valley enhanced thermoelectric performance in layered SmZnSbO material6Realizing Promising Thermoelectric Efficiency in N-type SnS Polycrystals via Structural Regulation2Anomalous mass effect and coherent phonon transport in layered ternary chalcogenides X Sc Y 2 ( X = Li , Na; Y = Se , Te)0Band Degeneracy and Anisotropic Transport Dynamics in the Nanolayered BaFMgSb Compound1

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  1. Thermoelectric Properties of Layered BaFZnP Material in Consideration of Fourth-Order Anharmonicity and Multiple Carrier Scattering Rates: First-Principles Calculations

    ACS Applied Nano Materials · 2024-05-21

    Zehui Yang, Xiaodong Li, Peng Ai, Hao Wang, Tuo Zheng, Yuehui Chen, Shulin Bai, Shuwei Tang

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  2. Low lattice thermal conductivity induced by interlayer anharmonicity in p-type BaFZnAs compound with high thermoelectric performance

    Journal of Alloys and Compounds · 2024-07-07

    Xiaodong Li, Shuwei Tang, Shulin Bai, Da Wan, Jingyi Zhang, Zehui Yang, Wanrong Guo, Yuehui Chen

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  3. Revealing the Origin of Anisotropic Rashba Spin‐Orbital Splitting and Four‐Phonon Scattering in Strontium‐Tin‐Selenium Thermoelectrics

    Advanced Functional Materials · 2024-09-27

    Shulin Bai, Dongrui Liu, Haonan Shi, Yongxin Qin, Bingchao Qin, Tao Hong, Tian Hong Gao, Yuting Qiu, Yu Liu, Zhen Li, Peng Kang, Lei Zheng, Li‐Dong Zhao

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  4. Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity

    Materials Today Physics · 2024-10-18

    Peng Ai, Shuwei Tang, Da Wan, Wanrong Guo, Hao Wang, Pengfei Zhang, Tuo Zheng, Shulin Bai

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  5. Thermoelectric performance of Bi2Sn2Te6 monolayer with ultralow lattice thermal conductivity induced by hybrid bonding properties: A theoretical prediction

    Science China Technological Sciences · 2024-10-23

    Shuwei Tang, Hao Wang, Da Wan, Xiaodong Li, Wanrong Guo, Tuo Zheng, Xiaoying Qi, ShuLin Bai

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  6. Low Lattice Thermal Conductivity and Anisotropic Thermal Transport Properties of the Layered BiAgOTe Material in Consideration of Four-Phonon Scattering: A First-Principles Investigation

    The Journal of Physical Chemistry C · 2024-11-02

    T. Yan, Qingshun Li, Tuo Zheng, Wanrong Guo, Da Wan, Xiaodong Li, Hao Wang, Pengfei Zhang, Shuwei Tang, Shulin Bai

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  7. Low lattice thermal conductivity induced by antibonding sp-hybridization in Sb2Sn2Te6 monolayer with high thermoelectric performance: A First-principles calculation

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2024-11-27

    Shuwei Tang, Tuo Zheng, Da Wan, Xiaodong Li, T. Yan, Wanrong Guo, Hao Wang, Xiuling Qi, Shulin Bai

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  8. Dual role of lone pair electron and rattling vibration in Zintl phase BaCaPb thermoelectric material

    Materials Chemistry Frontiers · 2025-01-01

    Shuwei Tang, Pengfei Zhang, Da Wan, Xiaodong Li, Peng Ai, Zhiwei Zhang, Wanrong Guo, Shulin Bai, Xiuling Qi

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  9. Rattling vibration-induced low lattice thermal conductivity in Zintl-phase CaLiBi thermoelectrics

    Physical Chemistry Chemical Physics · 2025-01-01

    Zhiwei Zhang, Hao Wang, Shulin Bai, Da Wan, Peng Ai, Pengfei Zhang, Yunzhuo Zhang, Yujie Bao, Zhanpeng Xu, Shuwei Tang

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  10. Tailoring thermoelectric properties of ALD grown ZnO thin films: Effect of Al/Mg doping and post-annealing treatment

    Materials Chemistry and Physics · 2025-01-15

    U. Rehman, Kashaf Ul Sahar, Oleksandr Cherniushok, Krzysztof T. Wojciechowski, Chun‐Ming Wang

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  11. Cation-Driven Vibrational Hierarchy in NaCdX (X = As, Sb) Thermoelectrics: From Static Insulation to Rattling-Like Dissipation

    Chemistry of Materials · 2025-02-28

    Pengfei Zhang, Shuwei Tang, Da Wan, Xiaodong Li, Peng Ai, Wanrong Guo, T. Yan, Yunzhuo Zhang, Qingshun Li, Shulin Bai

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  12. Band convergence and phonon localization in introducing high thermoelectric performance for Zintl-phase SrLiBi material: A theoretical investigation

    Applied Materials Today · 2025-03-10

    Tuo Zheng, Shuwei Tang, Pengfei Zhang, Da Wan, T. Yan, Wanrong Guo, Hao Wang, Shulin Bai

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  13. Theoretical Study of Low Lattice Thermal Conductivity Induced by Antibonding and Acoustic–Optical Coupling in Nanolayered NdAgTeO Thermoelectric Material with High ZT

    ACS Applied Nano Materials · 2025-03-12

    Shuwei Tang, Zhiwei Zhang, Shulin Bai, Da Wan, Peng Ai, Xiaodong Li, Pengfei Zhang, Yujie Bao, Yunzhuo Zhang

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  14. Strong anharmonic phonon scattering induced low lattice thermal conductivity in La2Sn2Se6 monolayer with high thermoelectric performance

    Journal of Rare Earths · 2025-03-27

    Peng Ai, Shuwei Tang, Qingshun Li, Da Wan, Xiaodong Li, Wanrong Guo, Tuo Zheng, Xiuling Qi, Shulin Bai

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  15. Synergistically Tuning Thermoelectric Properties of BaCdPF via Strain Engineering

    Langmuir · 2025-05-19

    Peng Ai, Shuwei Tang, Shulin Bai, Da Wan, Xiaodong Li, Wanrong Guo, Tuo Zheng, Hao Wang, Pengfei Zhang

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  16. Lattice Vibrational Hierarchy and Mean-Free-Path Filtering in Bi 6 Cu 2 Se 4 O 6 Superlattice Thermoelectrics

    Physical Review X · 2025-06-27

    Shulin Bai, Haonan Shi, Yi Wen, Yixuan Hu, Junqing Zheng, Yongxin Qin, Lizhong Su, Shibo Liu, Dongrui Liu, Tian Gao, Tao Hong, Xiang Gao, Fangyuan Zhu, Bingchao Qin, Li‐Dong Zhao

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  17. Low lattice thermal conductivity driven by lone-pair electron and rattling dissipation in the Zintl-phase BaCaSn thermoelectric material

    Physical review. B./Physical review. B · 2025-06-30

    Pengfei Zhang, Shuwei Tang, Shulin Bai, Yufei Meng, Peng Ai, Zhiwei Zhang, Yunzhuo Zhang, Yujie Bao, Da Wan

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  18. Toward Efficient Thermoelectric Materials and Devices: Advances, Challenges, and Opportunities

    Chemical Reviews · 2025-07-30

    Xiao‐Lei Shi, Nan‐Hai Li, Meng Li, Zhi‐Gang Chen

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  19. Anharmonic rattling vibrations and multivalley bands in enabling Zintl-phase YbZn2X2 (X = As, Sb) thermoelectrics

    Materials Today Physics · 2025-08-15

    Zhiwei Zhang, Shuwei Tang, Shulin Bai, Da Wan, Peng Ai, Pengfei Zhang, Zhanpeng Xu, Yujie Bao, Yunzhuo Zhang

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  20. Multivalley degeneracy and rattling-like effect in the layered GdZnSbO thermoelectric material

    Materials Today Communications · 2025-10-15

    Shuwei Tang, Song Pei, Shulin Bai, Pengfei Zhang, Peng Ai, Guowei Wang, Yilong Xiao, Yujie Bao, Da Wan

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  21. Synergistic enhancement of thermoelectric performance in p-type polycrystalline SnSe via HPHT processing and CuS doping

    Journal of Materials Research and Technology · 2025-12-23

    Kaiping Hu, Hao Zhang, Shuailing Ma, Min Lian, Xingbin Zhao, Yanping Huang, Tian Cui

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  22. Rattling-induced anharmonicity and multi-valley enhanced thermoelectric performance in layered SmZnSbO material

    Applied Physics Letters · 2025-12-29

    Shuwei Tang, Guowei Wang, Shulin Bai, Pengfei Zhang, Peng Ai, Song Pei, Yilong Xiao, Yujie Bao, Zhanpeng Xu, Da Wan

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  23. Realizing Promising Thermoelectric Efficiency in N-type SnS Polycrystals via Structural Regulation

    Chemistry of Materials · 2026-05-28

    Yixuan Hu, Shulin Bai, yulong Gao, Lizhong Su, Shan Liu, Shibo Liu, Dongrui Liu, Lei Wang, Yuxia Li, Tian Gao, Pengpeng Chen, Dezheng Gao, Minghao Yuan, H. L. Shi, Xu Liu, Bingchao Qin, Li‐Dong Zhao

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  24. Anomalous mass effect and coherent phonon transport in layered ternary chalcogenides X Sc Y 2 ( X = Li , Na; Y = Se , Te)

    Physical review. B./Physical review. B · 2026-06-15

    栾双双, Yinchang Zhao, Jun Ni, Zhenhong Dai

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  25. Band Degeneracy and Anisotropic Transport Dynamics in the Nanolayered BaFMgSb Compound

    ACS Applied Nano Materials · 2026-07-06

    Zhiwei Zhang, T. Yan, Shulin Bai, Da Wan, Peng Ai, Pengfei Zhang, Yunzhuo Zhang, Yujie Bao, Zhanpeng Xu, Shiyan Pei, Hao Sun, Shuwei Tang

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