新型单层双面材料XTeSe(X=Zr/Hf)的热电输运特性

摘要/Abstract

摘要： 结合密度泛函理论 (DFT)和玻尔兹曼输运方程 (BTE),利用第一性原理研究了新型单层双面材料ZrTeSe和HfTeSe的热电输运特性.结果表明:单层ZrTeSe和HfTeSe在300 K时的晶格热导率分别为0.004、1.71 W/(m·K),且随温度的升高而降低;从各声子支对总热导率的贡献来看,纵向声学支LA对热导率起主要作用;声-光学支之间强的散射作用导致其具有较低的晶格热导率.单层ZrTeSe和HfTeSe在2种载流子(p-type和n-type)掺杂下的ZT值都出现了峰值(300 K时最大),在p型掺杂下二者的最高ZT值分别为1.82及1.22,在n型掺杂下二者的最高ZT值分别为0.82和0.90.

关键词: 单层双面材料, 第一性原理, 热输运特性, 热电优值

Abstract: Combined with Density functional theory and Boltzmann transport equation, the thermal transport, thermoelectric properties of ZrTeSe and HfTeSe of novel Janus single-layer materials were studied by first-principles. The results showed that the lattice thermal conductivities of monolayer ZrTeSe and HfTeSe at 300 K are0.004, 1.71 W/(m·K), respectively, and both decrease with the increasing temperature. From the contribution of each phonon branch to the total thermal conductivity, the longitudinal acoustic (LA) branch plays an important role in the thermal conductivity. The strong scatterings between their respective acoustic-optical branches lead to their lower lattice thermal conductivities. The ZT values of monolayer ZrTeSe and HfTeSe doped with two kinds of carriers (p-type and n-type) show peak values at 300 K. Specifically, the highest ZT values under p-type doping reach 1.82 for ZrTeSe and 1.22 for HfTeSe, while under n-type doping, the highest ZT values are 0.82 and 0.90, respectively.

Key words: Janus single-layer material, first-principles, thermal transport properties, thermoelectric figure of merit

中图分类号:

TB32

刘远超, 关斌, 李梓硕, 李耑, 钟建斌. 新型单层双面材料XTeSe(X=Zr/Hf)的热电输运特性[J]. 兰州理工大学学报, 2025, 51(4): 22-32.

LIU Yuan-chao, GUAN Bin, LI Zi-shuo, LI Duan, ZHONG Jian-bin. Research of thermoelectric properties of a novel Janus single-layer material XTeSe(X=Zr/Hf)[J]. Journal of Lanzhou University of Technology, 2025, 51(4): 22-32.

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