γ-石墨炔及其衍生物的热电性质:第一性原理计算  

Thermoelectric Properties of γ-Graphyne and its Derivatives:First-Principles Calculations

作　　者：孙子娟 胡军 Zijuan Sun;Jun Hu(School of Physical Science and Technology,Soochow University,Suzhou 215006,China;School of Physical Science and Technology,Ningbo University,Ningbo 315211,China)

机构地区：[1]苏州大学物理科学与技术学院,苏州215006 [2]宁波大学物理科学与技术学院,苏州215006

出　　处：《Chinese Journal of Chemical Physics》2023年第2期193-198,I0055,共7页化学物理学报（英文）

基　　金：This work is supported by the National Natural Science Foundation of China(No.11574223);the Six Talent Peaks Project of Jiangsu Province(2019-XCL-081);the Start-up Funding of Ningbo University and the Yongjiang Recruitment Project(No.432200942).

摘　　要：本文基于第一性原理计算研究了两种半导体性的碳同素异形体-个-石墨炔及其衍生物的电子结构和热电性质.两种材料具有较小的带隙和较长的载流子弛豫时间,有利于热传导.结果表明两种材料中的热电转换效率都相对大,且当载流子浓度为1021cm-3时,在900K附近达到最大值.研究预示着两种材料有潜力作为热电材料得到应用.Two-dimensional thermoelectric materials is of special interest in recent years.Here,we studied the electronic and thermoelectric properties of two semiconducting carbon allotropes,γ-graphyne and its derivative,based on first-principles calculations.The small band gaps and long relaxation times of carriers benefit the thermal transport.We found that the thermoelectric efficiency in both materials is quite large,and reaches the maximum value around 900 K,with carrier concentration in the order of 1021 cm−3.Our research suggests that these two allotropes are promising candidates for the thermoelectric materials applications.

关 键 词：热电效应 碳同素异形体 玻尔兹曼输运 热电导 

分 类 号：TB34[一般工业技术—材料科学与工程]