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RESEARCH PAPER · Materials Today Physics · 2024

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

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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 conductivityOriginalAntibonding Cu (d)–Te (p) states and bonding inhomogeneity in inducing low lattice thermal conductivity and extraordinary thermoelectric properties of the layered heteroanionic NdCuOTe material: a first-principles study4First-principles investigation of inorganic antiperovskite A 3 SbAs (A = Ba, Sr, and Ca): insights into thermoelectric and optoelectronic potential12Low lattice thermal conductivity driven by weak interlayer interaction and acoustic–optical coupling in the SrZnSbF thermoelectric material6Rattling vibration-induced low lattice thermal conductivity in Zintl-phase CaLiBi thermoelectrics5Theoretical Study of Low Lattice Thermal Conductivity Induced by Antibonding and Acoustic–Optical Coupling in Nanolayered NdAgTeO Thermoelectric Material with High ZT12Computational design of two-dimensional materials as Li-ion battery anode12Janus Effect of Phonons in Inducing Diffusons in Nanolayered XMg2Bi2 (X = Sr, Ba): Static–Dynamic Transition for Cations25Intercalation-driven interlayer dual-mode vibration in Bi6Cu2Se2Te2O6 superlattice thermoelectric material19Intercalation-enabled bonding design for La2Bi4Cu2Se2Te2O6 with high thermoelectric performance20Multivalley degeneracy and rattling-like effect in the layered GdZnSbO thermoelectric material1Dual-phonon transport and mean-free-path filtering in PbBi 2 S 4 thermoelectric compound1Strain-Induced Suppression of Coherent Phonon Transport and Thermoelectric Enhancement in CuBiSeCl 2 with Strong Quartic Anharmonicity2Low lattice thermal conductivity in thermoelectric PbBi 2 Te 4 induced by double lone pair electrons4Doping, Alloying, or Compositing? How Copper Introduction Pathways Dictate Thermoelectric Performance in GeTe0Band Degeneracy and Anisotropic Transport Dynamics in the Nanolayered BaFMgSb Compound1

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  1. Antibonding Cu (d)–Te (p) states and bonding inhomogeneity in inducing low lattice thermal conductivity and extraordinary thermoelectric properties of the layered heteroanionic NdCuOTe material: a first-principles study

    Journal of Materials Chemistry C · 2024-12-18

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

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  2. First-principles investigation of inorganic antiperovskite A 3 SbAs (A = Ba, Sr, and Ca): insights into thermoelectric and optoelectronic potential

    New Journal of Chemistry · 2025-01-01

    Lakhdar Benahmedi, Besbes Anissa, Djelti Radouan, Sidahmed Bendehiba, Aissani Ali

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  3. Low lattice thermal conductivity driven by weak interlayer interaction and acoustic–optical coupling in the SrZnSbF thermoelectric material

    Physical Chemistry Chemical Physics · 2025-01-01

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

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  4. 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

    Read original paper ↗ ·
  5. 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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  6. Computational design of two-dimensional materials as Li-ion battery anode

    Journal of Energy Storage · 2025-04-05

    Yuanxiao Qu, Ruoxuan Yi, He Lin, Haitao Zhang

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  7. Janus Effect of Phonons in Inducing Diffusons in Nanolayered XMg2Bi2 (X = Sr, Ba): Static–Dynamic Transition for Cations

    The Journal of Physical Chemistry Letters · 2025-05-06

    Pengfei Zhang, Shuwei Tang, Da Wan, Peng Ai, Tuo Zheng, T. Yan, Yujie Bao, Yufei Meng, Shulin Bai

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  8. Intercalation-driven interlayer dual-mode vibration in Bi6Cu2Se2Te2O6 superlattice thermoelectric material

    Chemical Engineering Journal · 2025-08-11

    Pengfei Zhang, Shuwei Tang, Yufei Meng, Ying Liu, Da Wan, Peng Ai, Zhiwei Zhang, Yunzhuo Zhang, Shulin Bai

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  9. Intercalation-enabled bonding design for La2Bi4Cu2Se2Te2O6 with high thermoelectric performance

    Journal of Energy Chemistry · 2025-09-02

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

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  10. 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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  11. Dual-phonon transport and mean-free-path filtering in PbBi 2 S 4 thermoelectric compound

    Physical Chemistry Chemical Physics · 2026-01-01

    Peng Ai, Liqing Xu, Wei Liu, Xinxiu Cheng, Zhanxiang Yin, Haoyu Zhang, Mengyuan Zhou, Yu Xiao

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  12. Strain-Induced Suppression of Coherent Phonon Transport and Thermoelectric Enhancement in CuBiSeCl 2 with Strong Quartic Anharmonicity

    The Journal of Physical Chemistry Letters · 2026-01-15

    Xiangyu Zeng, Guangming Niu, Xiaowei Wang, Jutao Jiang, Yutong Zhang, Anmin Chen, Mingxing Jin, Kaijun Yuan, Laizhi Sui

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  13. Low lattice thermal conductivity in thermoelectric PbBi 2 Te 4 induced by double lone pair electrons

    Physical review. B./Physical review. B · 2026-02-20

    Jingyi Zhang, Shulin Bai, Shuai Sun, Pengfei Zhang, Peng Ai, Junhao Peng, Yanwei Liang, Shuwei Tang, Huafeng Dong

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  14. Doping, Alloying, or Compositing? How Copper Introduction Pathways Dictate Thermoelectric Performance in GeTe

    ACS Applied Materials & Interfaces · 2026-06-15

    Y Li, Yunpu Zhang, Yuting Zhang, Shaoqin Wang, Jiye Zhang, Kai Guo, Jun Luo

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  15. 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

    Read original paper ↗ ·