β型锑烯热电输运性质的第一性原理研究

doi:10.19596/j.cnki.1001-246x.7640

计算物理 ›› 2018, Vol. 35 ›› Issue (3): 365-372.DOI: 10.19596/j.cnki.1001-246x.7640

β型锑烯热电输运性质的第一性原理研究

王文华, 赵国军, 王舒东

内蒙古大学物理科学与技术学院物理系, 呼和浩特 010021

收稿日期:2017-02-15 修回日期:2017-04-19 出版日期:2018-05-25 发布日期:2018-05-25
通讯作者: 赵国军,E-mail:stzhaogj@imu.edu.cn
作者简介:王文华(1991-),女,硕士研究生,从事计算凝聚态物理学研究
基金资助:
内蒙古自治区高等学校科学技术重点研究项目（NJZZ14004）资助

First-Principles Study of Thermoelectric Transport Properties of β-Antimonene

WANG Wenhua, ZHAO Guojun, WANG Shudong

Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China

Received:2017-02-15 Revised:2017-04-19 Online:2018-05-25 Published:2018-05-25

摘要/Abstract

摘要： 利用第一性原理与半经典玻尔兹曼方程，计算并分析β型锑烯的声子色散、声子群速度、声子弛豫时间、晶格热导率及不同温度下的塞贝克系数、电导率和电子热导率随化学势的变化；结果表明：β型锑烯由于非平面六角结构，三支声学声子在Γ点附近均呈线性变化；声学声子对整个晶格热导率的贡献高达96.68%，而光学声子仅仅占到3.32%；由于较大的声光带隙（a-o gap）导致LA支在声子群速度和弛豫时间中占据主导地位，从而增大了LA支声子对整个热导的贡献；热电优值随温度的升高而增大，在费米面附近其绝对值最大可达0.275.

关键词: 锑烯, 第一性原理, 热电材料, 玻尔兹曼输运方程

Abstract: First-principles and semiclassical Boltzmann transport formalism are employed to investigate thermoelectric properties of β-antimonene. We obtain phonon dispersion, phonon group velocity, phonon relaxation time, lattice thermal conductivity and Seebeck coefficient, electrical conductivity and electron thermal conductivity as functions of chemical potential of β-antimonene. It indicates that longitudinal acoustic (LA), transverse acoustic (TA), and z-direction acoustic (ZA) branches of β-antimonene are linear near Γ point due to its buckling structure. Acoustic phonon contribution to whole lattice thermal conductivity is as high as 96.68%, and optical phonon accounts for 3.32% only. A large a-o gap leads to LA be dominant in group velocity and relaxation time, and thus increasing LA phonon contribution to whole thermal conductivity. In addition, merit ZT increases with temperature, and reaching a maximum of 0.275 at 700 K near Fermi level.

Key words: antimonene, first-principles, thermoelectric material, Boltzmann transport equation

中图分类号:

O471.3

王文华, 赵国军, 王舒东. β型锑烯热电输运性质的第一性原理研究[J]. 计算物理, 2018, 35(3): 365-372.

WANG Wenhua, ZHAO Guojun, WANG Shudong. First-Principles Study of Thermoelectric Transport Properties of β-Antimonene[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 365-372.

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β型锑烯热电输运性质的第一性原理研究

First-Principles Study of Thermoelectric Transport Properties of β-Antimonene

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