双轴应变对单层Janus过渡金属硫族化合物热输运和热电性能的影响

张敏; 唐桂华; 史晓磊; 李一斐; 赵欣; 黄滇; 陈志刚

doi:10.7498/aps.74.20250295

摘要

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, 本研究发现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.

关键词:

Abstract

Janus transition metal dichalcogenide monolayers, characterized by antisymmetric crystal structures and unique physical properties, show great potential 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. For all these monolayers, 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 conductivities of PtSSe, MoSSe, and WSSe monolayers exhibit a monotonic decrease trend; however, for PtTeSe, MoTeSe, and WTeSe monolayers, their thermal conductivities initially show an increase trend, followed by a subsequent decrease trend. 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 influences of strain on specific heat capacity, phonon group velocity, and phonon lifetime. The 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 the PtTeSe monolayer is a highly promising thermoelectric material. Strain-induced enhancement in the thermoelectric performance of PtTeSe is facilitated by reducing lattice thermal conductivity and reconfigurating the band structure. This work demonstrates that strain engineering is an effective strategy for adjusting the thermal transport and thermoelectric properties of Janus transition metal dichalcogenide monolayers.

Keywords:

Janus transition metal dichalcogenides /
thermoelectric /
strain /
first-principles

作者及机构信息

1.
西安交通大学能源与动力工程学院, 热流科学与工程教育部重点实验室, 西安　710049

2.
昆士兰科技大学化学物理系, 澳大利亚研究理事会零排放发电碳中和研究中心, 布里斯班　4000

通信作者: 唐桂华, ghtang@mail.xjtu.edu.cn

基金项目: 国家自然科学基金(批准号: 52130604)资助的课题.

Authors and contacts

1.
MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an 710049, China

2.
School of Chemistry and Physics, ARC Research Hub in Zero-emission Power Generation for Carbon Neutrality, and Centre for Materials Science, Queensland University of Technology, Brisbane 4000, Australia

Corresponding author: TANG Guihua, ghtang@mail.xjtu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 52130604).

文章全文

参考文献

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施引文献

图 1 晶体结构的俯视图和侧视图　(a) PtXY单分子层; (b) MoXY和WXY单分子层(X = S/Te, Y = Se)

Fig. 1. Top view and side view of crystal structures: (a) PtXY monolayers; (b) MoXY and WXY monolayers (X = S/Te, Y = Se).

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图 2 不同应变下 Janus TMDCs 单分子层的室温热导率

Fig. 2. Thermal conductivity of Janus TMDCs monolayers under different strains at room temperature.

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图 3 不同应变作用下Janus TMDCs单分子层的声子色散关系　(a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe

Fig. 3. Phonon dispersions of Janus TMDCs monolayers under different strains: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.

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图 4 不同应变作用下Janus TMDCs单分子层的体积比热容

Fig. 4. Heat capacity of Janus TMDCs monolayers under different strains.

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图 5 不同应变作用下Janus TMDCs单分子层的声子群速度　(a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe

Fig. 5. Phonon group velocity of Janus TMDCs monolayers under different strains: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.

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图 6 不同应变作用下Janus TMDCs单分子层的声子寿命　(a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe

Fig. 6. Phonon lifetime of Janus TMDCs monolayers under different strains: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.

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图 7 采用不同应变作用下的比热容、声子群速度和声子寿命交叉计算的Janus TMDCs单分子层热导率　(a) PtSSe, MoSSe和WSSe; (b) PtTeSe, MoTeSe和WTeSe

Fig. 7. Cross-calculated thermal conductivity with heat capacity, phonon group velocity, and phonon lifetime replaced by values under different strains for Janus TMDCs monolayers: (a) PtSSe, MoSSe, and WSSe; (b) PtTeSe, MoTeSe, and WTeSe.

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图 8 不同应变作用下Janus TMDCs单分子层的能带结构　(a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe

Fig. 8. Band structures of Janus TMDCs monolayers under different strains: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.

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图 9 300 K下塞贝克系数随载流子浓度的变化　(a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe

Fig. 9. Seebeck coefficient as a function of carrier concentration at 300 K: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.

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图 10 室温下电导率随载流子浓度的变化　(a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe

Fig. 10. Electrical conductivity as a function of carrier concentration at 300 K: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.

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图 11 300 K下热电优值随载流子浓度的变化　(a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe

Fig. 11. ZT value as a function of carrier concentration at 300 K: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.

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图 12 热电优值随温度的变化　(a) p型热电; (b) n型热电

Fig. 12. ZT value as a function of temperature: (a) p-type; (b) n-type.

下载: 全尺寸图片幻灯片

[1]	Zhang Y, Lü Q, Wang H, Zhao S, Xiong Q, Lü R, Zhang X 2022 Science 378 169 Google Scholar
[2]	武鹏, 谈论, 李炜, 曹立伟, 赵俊博, 曲尧, 李昂 2023 物理学报 72 118101 Google Scholar Wu P, Tan L, Li W, Cao L W, Zhao J B, Qu Y, Li A 2023 Acta Phys. Sin. 72 118101 Google Scholar
[3]	Manzeli S, Ovchinnikov D, Pasquier D, Yazyev O V, Kis A 2017 Nat. Rev. Mater. 2 17033 Google Scholar
[4]	赵欣, 唐桂华, 李一斐, 张敏 2021 工程热物理学报 42 2455 Zhao X, Tang G H, Li Y F, Zhang M 2021 Journal of Engineering Thermophysics 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 Google Scholar
[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 Google Scholar
[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 Google Scholar
[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 Google Scholar
[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 Google Scholar
[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 Google Scholar
[11]	Huang S J, Zhang T, Zeng Z Y, Geng H Y, Chen X R 2024 Vacuum 224 113143 Google Scholar
[12]	Liu J, Shen T, Wang L, Ren J C, Liu W, Li S 2024 Adv. Funct. Mater. 34 2401737 Google Scholar
[13]	Cui H, Yang T, Peng X, Zhang G 2022 J. Mater. Res. Technol. 18 1218 Google Scholar
[14]	张德贺, 周文哲, 李奥林, 欧阳方平 2021 物理学报 70 096301 Google Scholar Zhang D H, Zhou W Z, Li A L, Ouyang F P 2021 Acta Phys. Sin. 70 096301 Google Scholar
[15]	张宇航, 李孝宝, 詹春晓, 王美芹, 浦玉学 2023 物理学报 72 046201 Google Scholar Zhang Y H, Li X B, Zhan C X, Wang M Q, Pu Y X 2023 Acta Phys. Sin. 72 046201 Google Scholar
[16]	Tao W L, Yi M, E. H C, Yan C, Ji G F 2019 Philos. Mag. 99 1025 Google Scholar
[17]	Liu C, Yao M, Yang J, Xi J, Ke X 2020 Mater. Today Phys. 15 100277 Google Scholar
[18]	Bera J, Betal A, Sahu S 2021 J. Alloys Compd. 872 159704 Google Scholar
[19]	Guo S D 2018 Phys. Chem. Chem. Phys. 20 7236 Google Scholar
[20]	Han D, Qin H, Tu H, Chen Y, Sun H, Xue Y, Zeng X 2025 J. Electron. Mater. 54 2180 Google Scholar
[21]	Tao W L, Lan J Q, Hu C E, Cheng Y, Zhu J, Geng H Y 2020 J. Appl. Phys. 127 035101 Google Scholar
[22]	Guo S D, Li Y F, Guo X S 2019 Comput. Mater. Sci. 161 16 Google Scholar
[23]	Patel A, Singh D, Sonvane Y, Thakor P B, Ahuja R 2020 ACS Appl. Mater. Interfaces 12 46212 Google Scholar
[24]	Han D, Wang M, Yang X, Du M, Cheng L, Wang X 2022 J. Alloys Compd. 903 163850 Google Scholar
[25]	Zhang M, Tang G H, Li Y F, Fu B, Wang X Y 2020 Int. J. Thermophys. 41 57 Google Scholar
[26]	Zhang R, Koutsos V, Cheung R 2016 Appl. Phys. Lett. 108 042104 Google Scholar
[27]	Bertolazzi S, Brivio J, Kis A 2011 ACS Nano 5 9703 Google Scholar
[28]	Pan L, Carrete J, Wang Z 2022 J. Phys. Condens. Mater. 34 015303 Google Scholar
[29]	Ahmad S, Idrees M, Khan F, Nguyen C V, Ahmad I, Amin B 2021 Chem. Phys. Lett. 776 138689 Google Scholar
[30]	Ahmad S, Khan F, Amin B, Ahmad I 2021 J. Solid State Chem. 299 122189 Google Scholar
[31]	Wang C, Chen Y-X, Gao G, Xu K, Shao H 2022 Appl. Surf. Sci. 593 153402 Google Scholar
[32]	Chaurasiya R, Tyagi S, Singh N, Auluck S, Dixit A 2021 J. Alloys Compd. 855 157304 Google Scholar
[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. Mater. 21 395502 Google Scholar
[34]	Hamann D R 2013 Phys. Rev. B 88 085117 Google Scholar
[35]	Li W, Carrete J, A. Katcho N, Mingo N 2014 Comput. Phys. Commun. 185 1747 Google Scholar
[36]	Madsen G K H, Carrete J, Verstraete M J 2018 Comput. Phys. Commun. 231 140 Google Scholar
[37]	李一斐, 唐桂华, 张敏, 赵欣 2022 工程热物理学报 43 479 Li Y F, Tang G H, Zhang M, Zhao X 2022 Journal of Engineering Thermophysics 43 479
[38]	Han D, Yang X, Du M, Xin G, Zhang J, Wang X, Cheng L 2021 Nanoscale 13 7176 Google Scholar
[39]	Tang Z, Wang X, Li J, He C, Chen M, Tang C, Ouyang T 2023 Phys. Rev. B 108 214304 Google Scholar
[40]	Bhojani A K, Kagdada H L, Singh D K 2025 Phys. Rev. B 111 085419 Google Scholar
[41]	Yuan K, Zhang X, Tang D, Hu M 2018 Phys. Rev. B 98 144303 Google Scholar
[42]	Tang Z Y, Wang X X, Li J, He C Y, Tang C, Wang H M, Chen M X, Ouyang T 2023 Appl. Phys. Lett. 122 172203 Google Scholar
[43]	Tang Z, Wang X, He C, Li J, Chen M, Tang C, Ouyang T 2024 Phys. Rev. B 110 134320 Google Scholar
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双轴应变对单层Janus过渡金属硫族化合物热输运和热电性能的影响