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Janus过渡金属硫族化物单分子层具有独特的晶体结构和物理化学性质，在微纳尺度电子器件及热电转换领域具有巨大的应用潜力。深入探索其热输运和热电性能对于实际应用至关重要。本文采用基于密度泛函理论的第一性原理计算，研究了拉伸应变对Janus过渡金属硫族化合物单分子层（PtSSe、PtTeSe、MoSSe、MoTeSe、WSSe和WTeSe）声子热输运性能和热电性能的影响。对于热输运性能，在0–10%的拉伸应变范围内，PtSSe、MoSSe和WSSe单分子层的晶格热导率单调减小；PtTeSe、MoTeSe和WTeSe单分子层的晶格热导率先增大后减小。通过对声子模层面的深入分析，发现声子寿命是影响晶格热导率在拉伸应变下变化的主导因素。对于热电性能，本工作发现PtTeSe单分子层表现出极佳的热电性能，室温下其热电优值为0.91，在10%的拉伸应变下，热电优值达1.31。700 K下，p型PtTeSe单分子层的热电优值高达3.96，n型PtTeSe单分子层的热电优值高达2.38。本研究表明PtTeSe单分子层是具有潜力的热电材料，应变工程是调控Janus过渡金属硫族化物单分子层热输运和热电性能的有效策略。
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关键词:
- Janus过渡金属硫族化合物 /
- 热电性能 /
- 应变 /
- 第一性原理
Janus transition metal dichalcogenide monolayers, characterized by antisymmetric crystal structures and unique physical properties, show great potential for applications in micro/nano-electronic devices and thermoelectrics. In this work, the strain-tuned phonon thermal transport and thermoelectric performance of six Janus transition metal dichalcogenide monolayers are systematically investigated by first-principles calculations. This study focuses on monolayers of PtSSe and PtTeSe with a 1T-phase crystal structure, as well as monolayers of MoSSe, MoTeSe, WSSe, and WTeSe with a 1H-phase crystal structure. All first-principles calculations are performed using the open-source software Quantum ESPRESSO. The lattice thermal conductivity is obtained based on lattice dynamics and iterative solutions of the Boltzmann Transport Equation. The thermal conductivities of PtSSe, MoSSe, and WSSe monolayers are generally higher than those of PtTeSe, MoTeSe, and WTeSe. Acoustic phonons are responsible for the majority of thermal transport, contributing over 95%. Under unstrained conditions, monolayer PtSSe demonstrates a superior thermal conductivity of 104 W·m-1·K-1, making it advantageous for thermal management applications in electronic devices. Under tensile strain, the thermal conductivity of PtSSe, MoSSe, and WSSe monolayers exhibits a monotonic decrease; however, for PtTeSe, MoTeSe, and WTeSe monolayers, thermal conductivity initially shows an increase, followed by a subsequent decrease. Under a 10% tensile strain, the thermal conductivities of these six Janus monolayers all demonstrate a reduction exceeding 60%. Furthermore, this work provides a comprehensive analysis of the impact of strain on specific heat capacity, phonon group velocity, and phonon lifetime. Phonon mode-level analysis and cross-calculated thermal conductivity (with specific heat capacity, phonon group velocity, and phonon lifetime replaced by values under different strain conditions) reveal that phonon lifetime is the dominant factor governing thermal conductivity under strain. For electrical transport properties, calculations are performed using the Boltzmann transport equation based on deformation potential theory. At room temperature, the thermoelectric figure of merit (ZT) for PtTeSe is 0.91 without strain, which can be improved to 1.31 under 10% tensile strain. The ZT value reaches as high as 3.96 for p-type PtTeSe and 2.38 for n-type PtTeSe at 700 K, indicating that PtTeSe monolayer is a highly promising thermoelectric material. Strain-induced enhancements in the thermoelectric performance of PtTeSe are facilitated by a reduction in lattice thermal conductivity and a reconfiguration of the band structure. This work demonstrates that strain engineering is an effective strategy for tuning the thermal transport and thermoelectric performances of Janus transition metal dichalcogenide monolayers.-
Keywords:
- Janus transition metal dichalcogenides /
- Thermoelectric /
- Strain /
- First-principles
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[1] Zhang Y, Lv Q, Wang H, Zhao S, Xiong Q, Lv R, Zhang X 2022 Science 378 169
[2] Wu P, Tan L, Li W, Cao L-W, Zhao J-B, Qu Y, Li A 2023 Acta Phys. Sin-ch. Ed. 72 118101 (in Chinese) [武鹏, 谈论, 李炜, 曹立伟, 赵俊博, 曲尧, 李昂 2023 物理学报 72 118101]
[3] Manzeli S, Ovchinnikov D, Pasquier D, Yazyev O V, Kis A 2017 Nat. Rev. Mater. 2 17033
[4] Zhao X, Tang G-H, Li Y-F, Zhang M 2021 Journal of Engineering Thermophysics 42 2455 (in Chinese) [赵欣, 唐桂华, 李一斐, 张敏 2021 工程热物理学报 42 2455]
[5] Zhang J, Jia S, Kholmanov I, Dong L, Er D, Chen W, Guo H, Jin Z, Shenoy V B, Shi L, Lou J 2017 ACS Nano 11 8192
[6] Lu A-Y, Zhu H, Xiao J, Chuu C-P, Han Y, Chiu M-H, Cheng C-C, Yang C-W, Wei K-H, Yang Y, Wang Y, Sokaras D, Nordlund D, Yang P, Muller D A, Chou M-Y, Zhang X, Li L-J 2017 Nat. Nanotechnol. 12 744
[7] Lin Y-C, Liu C, Yu Y, Zarkadoula E, Yoon M, Puretzky A A, Liang L, Kong X, Gu Y, Strasser A, Meyer H M, III, Lorenz M, Chisholm M F, Ivanov I N, Rouleau C M, Duscher G, Xiao K, Geohegan D B 2020 ACS Nano 14 3896
[8] Trivedi D B, Turgut G, Qin Y, Sayyad M Y, Hajra D, Howell M, Liu L, Yang S, Patoary N H, Li H, Petrić M M, Meyer M, Kremser M, Barbone M, Soavi G, Stier A V, Müller K, Yang S, Esqueda I S, Zhuang H, Finley J J, Tongay S 2020 Adv. Mater. 32 2006320
[9] Sant R, Gay M, Marty A, Lisi S, Harrabi R, Vergnaud C, Dau M T, Weng X, Coraux J, Gauthier N, Renault O, Renaud G, Jamet M 2020 npj 2D Mater. Appl. 4 41
[10] Qin Y, Sayyad M, Montblanch A R P, Feuer M S G, Dey D, Blei M, Sailus R, Kara D M, Shen Y, Yang S, Botana A S, Atature M, Tongay S 2022 Adv. Mater. 34 2106222
[11] Huang S-J, Zhang T, Zeng Z-Y, Geng H-Y, Chen X-R 2024 Vacuum 224 113143
[12] Liu J, Shen T, Wang L, Ren J-C, Liu W, Li S 2024 Adv. Funct. Mater. 34 2401737
[13] Cui H, Yang T, Peng X, Zhang G 2022 J. Mater. Res. Technol. 18 1218
[14] Zhang D-H, Zhou W-Z, Li A-L, Ouyang F-P 2021 Acta Phys. Sin-ch. Ed. 70 096301 (in Chinese) [张德贺, 周文哲, 李奥林, 欧阳方平 2021 物理学报 70 096301]
[15] Zhang Y-H, Li X-B, Zhan C-X, Wang M-Q, Pu Y-X 2023 Acta Phys. Sin-ch. Ed. 72 046201 (in Chinese) [张宇航, 李孝宝, 詹春晓, 王美芹, 浦玉学 2023 物理学报 72 046201]
[16] Tao W-L, Yi M, E. H C-, Yan C, and Ji G-F 2019 Philos. Mag. 99 1025
[17] Liu C, Yao M, Yang J, Xi J, Ke X 2020 Mater. Today Phys. 15 100277
[18] Bera J, Betal A, Sahu S 2021 J. Alloys Compd. 872 159704
[19] Guo S-D 2018 Phys. Chem. Chem. Phys. 20 7236
[20] Han D, Qin H, Tu H, Chen Y, Sun H, Xue Y, Zeng X 2025 J. Electron. Mater. 54 2180
[21] Tao W-L, Lan J-Q, Hu C-E, Cheng Y, Zhu J, Geng H-Y 2020 J. Appl. Phys. 127 035101
[22] Guo S-D, Li Y-F, Guo X-S 2019 Comp. Mater. Sci. 161 16
[23] Patel A, Singh D, Sonvane Y, Thakor P B, Ahuja R 2020 ACS Appl. Mater. Interfaces 12 46212
[24] Han D, Wang M, Yang X, Du M, Cheng L, Wang X 2022 J. Alloys Compd. 903 163850
[25] Zhang M, Tang G H, Li Y F, Fu B, Wang X Y 2020 Int. J. Thermophys. 41 57
[26] Zhang R, Koutsos V, Cheung R 2016 Appl. Phys. Lett. 108 042104
[27] Bertolazzi S, Brivio J, Kis A 2011 ACS Nano 5 9703
[28] Pan L, Carrete J, Wang Z 2022 J. Phys. Condens. Mat. 34 015303
[29] Ahmad S, Idrees M, Khan F, Nguyen C V, Ahmad I, Amin B 2021 Chem. Phys. Lett. 776 138689
[30] Ahmad S, Khan F, Amin B, Ahmad I 2021 J. Solid State Chem. 299 122189
[31] Wang C, Chen Y-X, Gao G, Xu K, Shao H 2022 Appl. Surf. Sci. 593 153402
[32] Chaurasiya R, Tyagi S, Singh N, Auluck S, Dixit A 2021 J. Alloys Compd. 855 157304
[33] Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A P, Smogunov A, Umari P, Wentzcovitch R M 2009 J. Phys. Condens. Mat. 21 395502
[34] Hamann D R 2013 Phys. Rev. B 88 085117
[35] Li W, Carrete J, A. Katcho N, Mingo N 2014 Comput. Phys. Commun. 185 1747
[36] Madsen G K H, Carrete J, Verstraete M J 2018 Comput. Phys. Commun. 231 140
[37] Li Y-F, Tang G-H, Zhang M, Zhao X 2022 Journal of Engineering Thermophysics 43 479 (in Chinese) [李一斐, 唐桂华, 张敏, 赵欣 2022 工程热物理学报 43 479]
[38] Han D, Yang X, Du M, Xin G, Zhang J, Wang X, Cheng L 2021 Nanoscale 13 7176
[39] Tang Z, Wang X, Li J, He C, Chen M, Tang C, Ouyang T 2023 Phys. Rev. B 108 214304
[40] Bhojani A K, Kagdada H L, Singh D K 2025 Phys. Rev. B 111 085419
[41] Yuan K, Zhang X, Tang D, Hu M 2018 Phys. Rev. B 98 144303
[42] Tang Z, Wang X, Li J, He C, Tang C, Wang H, Chen M, Ouyang T 2023 Appl. Phys. Lett. 122
[43] Tang Z, Wang X, He C, Li J, Chen M, Tang C, Ouyang T 2024 Phys. Rev. B 110 134320
[44] Lindsay L, Broido D A, Carrete J, Mingo N, Reinecke T L 2015 Phys. Rev. B 91 121202
[45] Zhang M, Tang G, Li Y 2021 ACS Omega 6 3980
[46] Wang Y, Chen N-D, Yang C, Zeng Z-Y, Hu C-E, Chen X-R 2021 Acta Phys. Sin-ch. Ed. 70 116301 (in Chinese) [王艳, 陈南迪, 杨陈, 曾召益, 胡翠娥, 陈向荣 2021 物理学报 70 116301]
[47] Li Y F, Tang G H, Fu B, Zhang M, Zhao X 2020 ACS Appl. Energy Mater. 3 9234
[48] Wang N, Li M, Xiao H, Gao Z, Liu Z, Zu X, Li S, Qiao L 2021 npj Comput. Mater. 7 18
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