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RESEARCH PAPER · Small Methods · 2023

Theoretical Prediction of Thermoelectric Performance for Layered LaAgOX (X = S, Se) Materials in Consideration of the Four‐Phonon and Multiple Carrier Scattering Processes

Shulin Bai, Jingyi Zhang, Mengxiu Wu, Dongming Luo, Da Wan, Xiaodong Li, Shuwei Tang

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Theoretical Prediction of Thermoelectric Performance for Layered LaAgOX (X = S, Se) Materials in Consideration of the Four‐Phonon and Multiple Carrier Scattering ProcessesOriginalEnhancing power factor and ZT in non-toxic Bi2S3 bulk materials via band engineering and electronic structure modulation16Unravelling the regulating role of strain engineering on the phonon dispersion, mechanical behavior, and electronic transport properties of pentagonal PtTe2 monolayer19First-principles study of wrinkled SnTe monolayer as p-type thermoelectric material15Towards the design of oxychalcogenide materials as candidates for solar water- splitting photocatalysis0Rattling-like behavior and band convergence induced ultra-low lattice thermal conductivity in MgAl2Te4 monolayer29Anharmonicity and weak bonding-driven extraordinary thermoelectric performance in wrinkled SnSe monolayer with low lattice thermal conductivity29Layered PrZnOX (X = P, As) compounds: Promising n-type thermoelectric materials with low lattice thermal conductivity26High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites21Weak interatomic interactions induced low lattice thermal conductivity in 2D/2D PbSe/SnSe vdW heterostructure26Ultralow thermal conduction and impurity scattering in Cu2HgSnS4 : An Hg-harnessed diamondlike semiconductor for thermoelectric devices17Four-Phonon Enhanced the Thermoelectric Properties of ScSX (X = Cl, Br, and I) Monolayers17Thermoelectric 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 performance7Chalcogenides SrPbSe2: A potential thermoelectric material0Revealing the Origin of Anisotropic Rashba Spin‐Orbital Splitting and Four‐Phonon Scattering in Strontium‐Tin‐Selenium Thermoelectrics41Low lattice thermal conductivity induced by rattling-like vibration in Zintl phase Na2CaCdSb2 compound with high ZT from two-channel model27Synergistic 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 prediction8Stepwise Optimization of Thermoelectric Performance in n‐Type SnS35Low 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 calculation2Antibonding 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 study4Recent Progress on Diamondoid Cu2SnSe3 Thermoelectric Materials: A Review18Dual role of lone pair electron and rattling vibration in Zintl phase BaCaPb thermoelectric material26Four-phonon scattering-induced ultralow thermal conductivity in Ba 3 X 2 (X = P, As) monolayers: promising high-performance thermoelectric candidates at room temperature2Low lattice thermal conductivity induced by rattling-like vibration in RbCaX (X = As, Sb) compounds with excellent thermoelectric properties1Rattling vibration-induced low lattice thermal conductivity in Zintl-phase CaLiBi thermoelectrics5Enhanced Optoelectronic and Thermoelectric Properties in Kagome Rb2Pt3S4: A Probable Energy-Efficient Material3Band 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 Engineering4Exploring the gas separation of N2/CH4 mixture on nitrogen-modified graphene0Lattice 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 material24Strain-driven lone pair electron expression for thermal transport in BiCuSeO39Thermoelectric Properties in Skutterudite Materials: Integrating Experimental Data, Density Functional Theory, and Machine Learning6Enhanced thermoelectric performance of BiCuSeO through h-BN composite engineering via liquid-assisted shear exfoliation2Intercalation-driven interlayer dual-mode vibration in Bi6Cu2Se2Te2O6 superlattice thermoelectric material19Anharmonic rattling vibrations and multivalley bands in enabling Zintl-phase YbZn2X2 (X = As, Sb) thermoelectrics7Multivalley degeneracy and rattling-like effect in the layered GdZnSbO thermoelectric material1Interface-driven phonon scattering and carrier dynamics in asymmetric GeS/GeSe van der Waals heterostructure7Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport10Four-phonon scattering and multi-valley characteristics induce high thermoelectric performance in TlAgSe: a first-principles investigation2Thermoelectric properties of lead halide Janus layers - a theoretical investigation1Anisotropic electron–phonon coupling and thermal transport in layered quaternary hydrides0Theoretical Insights on Thermoelectric Properties of SbXY (X = Se, Te; Y = Br, I) Janus Layers1Band Degeneracy and Anisotropic Transport Dynamics in the Nanolayered BaFMgSb Compound1

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  1. Enhancing power factor and ZT in non-toxic Bi2S3 bulk materials via band engineering and electronic structure modulation

    Ceramics International · 2023-04-25

    Yu Wang, Jing Feng, Zhen-Hua Ge

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  2. Unravelling the regulating role of strain engineering on the phonon dispersion, mechanical behavior, and electronic transport properties of pentagonal PtTe2 monolayer

    Vacuum · 2023-06-19

    Da Wan, Shulin Bai, Mengxiu Wu, Jingyi Zhang, Dongming Luo, Xiaodong Li, Shuwei Tang

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  3. First-principles study of wrinkled SnTe monolayer as p-type thermoelectric material

    Vacuum · 2023-08-21

    Shuwei Tang, Xiaodong Li, Shulin Bai, Da Wan, Jingyi Zhang, Mengxiu Wu, Dongming Luo

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  4. Towards the design of oxychalcogenide materials as candidates for solar water- splitting photocatalysis

    Unknown journal · 2023-10-03

    Sandy Al Bacha

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  5. Rattling-like behavior and band convergence induced ultra-low lattice thermal conductivity in MgAl2Te4 monolayer

    Journal of Materiomics · 2023-11-23

    Da Wan, Shulin Bai, Xiaodong Li, Jingyi Zhang, Peng Ai, Wanrong Guo, Shuwei Tang

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  6. Anharmonicity and weak bonding-driven extraordinary thermoelectric performance in wrinkled SnSe monolayer with low lattice thermal conductivity

    Ceramics International · 2023-12-23

    Da Wan, Shulin Bai, Xiaodong Li, Peng Ai, Wanrong Guo, Jingyi Zhang, Shuwei Tang

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

    Chemical Engineering Journal · 2024-01-04

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

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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. Weak interatomic interactions induced low lattice thermal conductivity in 2D/2D PbSe/SnSe vdW heterostructure

    Materials Today Physics · 2024-03-11

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

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  10. Ultralow thermal conduction and impurity scattering in Cu2HgSnS4 : An Hg-harnessed diamondlike semiconductor for thermoelectric devices

    Physical review. B./Physical review. B · 2024-05-06

    Sumit Kukreti, Surbhi Ramawat, Ambesh Dixit

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  11. Four-Phonon Enhanced the Thermoelectric Properties of ScSX (X = Cl, Br, and I) Monolayers

    ACS Applied Materials & Interfaces · 2024-05-07

    Jinyang Lü, Feiyang Xu, Yulu Zhou, Xiaoming Mo, Yifang Ouyang, Xiaoma Tao

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  12. 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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  13. 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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  14. Chalcogenides SrPbSe2: A potential thermoelectric material

    Chinese Science Bulletin (Chinese Version) · 2024-08-01

    Shulin Bai, Xiao Zhang, Li‐Dong Zhao

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  15. 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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  16. Low lattice thermal conductivity induced by rattling-like vibration in Zintl phase Na2CaCdSb2 compound with high ZT from two-channel model

    Chemical Engineering Journal · 2024-10-04

    Peng Ai, Shuwei Tang, Shulin Bai, Da Wan, Wanrong Guo, Pengfei Zhang, Shizhi Dong

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  17. 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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  18. 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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  19. Stepwise Optimization of Thermoelectric Performance in n‐Type SnS

    Advanced Functional Materials · 2024-10-28

    Yixuan Hu, Shulin Bai, Yi Wen, Dongrui Liu, Tao Hong, Shan Liu, Shaoping Zhan, Tian Hong Gao, Pengpeng Chen, Yichen Li, Lei Wang, Dezheng Gao, Xiang Gao, Qing Tan, Bingchao Qin, Li‐Dong Zhao

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  20. 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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  21. 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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  22. 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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  23. Recent Progress on Diamondoid Cu2SnSe3 Thermoelectric Materials: A Review

    Acta Metallurgica Sinica (English Letters) · 2024-12-20

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

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  25. Four-phonon scattering-induced ultralow thermal conductivity in Ba 3 X 2 (X = P, As) monolayers: promising high-performance thermoelectric candidates at room temperature

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  26. Low lattice thermal conductivity induced by rattling-like vibration in RbCaX (X = As, Sb) compounds with excellent thermoelectric properties

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

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  28. Enhanced Optoelectronic and Thermoelectric Properties in Kagome Rb2Pt3S4: A Probable Energy-Efficient Material

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

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

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

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  32. Synergistically Tuning Thermoelectric Properties of BaCdPF via Strain Engineering

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  33. Exploring the gas separation of N2/CH4 mixture on nitrogen-modified graphene

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

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

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  36. Strain-driven lone pair electron expression for thermal transport in BiCuSeO

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  37. Thermoelectric Properties in Skutterudite Materials: Integrating Experimental Data, Density Functional Theory, and Machine Learning

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  38. Enhanced thermoelectric performance of BiCuSeO through h-BN composite engineering via liquid-assisted shear exfoliation

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

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

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

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  42. Interface-driven phonon scattering and carrier dynamics in asymmetric GeS/GeSe van der Waals heterostructure

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  43. Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport

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  44. Four-phonon scattering and multi-valley characteristics induce high thermoelectric performance in TlAgSe: a first-principles investigation

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  45. Thermoelectric properties of lead halide Janus layers - a theoretical investigation

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  46. Anisotropic electron–phonon coupling and thermal transport in layered quaternary hydrides

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  47. Theoretical Insights on Thermoelectric Properties of SbXY (X = Se, Te; Y = Br, I) Janus Layers

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

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