化工学报 ›› 2023, Vol. 74 ›› Issue (9): 3968-3978.DOI: 10.11949/0438-1157.20230622

• 材料化学工程与纳米技术 • 上一篇    

单层XSe2(X=Zr/Hf)的热电输运特性研究

刘远超1,2(), 关斌1, 钟建斌1, 徐一帆1, 蒋旭浩1, 李耑1   

  1. 1.北京石油化工学院机械工程学院,北京 102617
    2.北京石油化工学院氢能研究中心,北京 102617
  • 收稿日期:2023-06-25 修回日期:2023-08-31 出版日期:2023-09-25 发布日期:2023-11-20
  • 通讯作者: 刘远超
  • 作者简介:刘远超(1977—),男,博士,副教授,liuyuanchao@bipt.edu.cn
  • 基金资助:
    国家自然科学基金项目(51106012)

Investigation of thermoelectric transport properties of single-layer XSe2 (X=Zr/Hf)

Yuanchao LIU1,2(), Bin GUAN1, Jianbin ZHONG1, Yifan XU1, Xuhao JIANG1, Duan LI1   

  1. 1.School of Mechanical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China
    2.Hydrogen Energy Research Center, Beijing Institute of Petrochemical Technology, Beijing 102617, China
  • Received:2023-06-25 Revised:2023-08-31 Online:2023-09-25 Published:2023-11-20
  • Contact: Yuanchao LIU

摘要:

基于第一性原理的密度泛函理论(DFT)结合Boltzmann输运方程(BTE)和形变势理论(DP)系统地研究了单层ZrSe2和HfSe2的热电输运特性,分析了二者声子的谐性效应和非谐性效应对其晶格热导率的影响机理,并计算了不同温度下二者的塞贝克系数、功率因数、电导率等热电参数。研究结果表明:在300 K时,单层ZrSe2和HfSe2的晶格热导率分别为3.23和4.50 W/(m·K),且随温升降低;各声子支中横向声学支(TA)对热导率的贡献起主要作用。300 K时n型单层ZrSe2和HfSe2的最高ZT分别为1.50和1.95(高于p型),其中单层HfSe2表现更佳,因此n型单层HfSe2是一种良好的热电材料。该研究结果可为基于单层ZrSe2和HfSe2的热电设计和应用提供理论指导及借鉴。

关键词: 纳米材料, 计算机模拟, 热传导, 声子, 热电输运特性, 第一性原理

Abstract:

Based on the density functional theory of first-principles, the thermoelectric transport properties of monolayer ZrSe2 and HfSe2 are systematically studied by combining Boltzmann transport equation and deformation potential theory. The influence mechanism of phonon harmonic effect and anharmonic effect on lattice thermal conductivity was analyzed, and the thermoelectric parameters such as Seebeck coefficient, power factor and conductivity at different temperatures were calculated. The conclusions indicate that the lattice thermal conductivities of monolayer ZrSe2 and HfSe2 are 3.23 and 4.50 W/(m·K) at 300 K respectively, and decrease with the increase of temperature. Meanwhile, the transverse acoustic branch (TA) in phonon branches plays a major role in the thermal conductivity. The highest ZT of n-type single-layer ZrSe2 and HfSe2 at 300 K are 1.50 and 1.95 respectively (higher than p-type). Among them, single-layer HfSe2 performs better, so n-type single-layer HfSe2 is a good thermoelectric material. Finally, the research results could provide theoretical guidance and reference for thermoelectric design and application based on single-layer ZrSe2 and HfSe2.

Key words: nanomaterials, computer simulation, heat conduction, phonon, thermoelectric transport properties, first-principles

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