Bi4Se3薄膜的声子结构及电声子相互作用的第一性原理研究

计算物理 ›› 2016, Vol. 33 ›› Issue (4): 483-489.

Bi₄Se₃薄膜的声子结构及电声子相互作用的第一性原理研究

刘霞, 杜晓, 张骏杰, 黄桂芹

南京师范大学物理科学与技术学院, 江苏南京 210023

收稿日期:2015-07-03 修回日期:2015-11-08 出版日期:2016-07-25 发布日期:2016-07-25
通讯作者: 黄桂芹,E-mail:huangguiqin@njnu.edu.cn
作者简介:刘霞(1989-),女(汉),硕士研究生,主要从事凝聚态物理研究,E-mail:131002020@stu.njnu.edu.cn
基金资助:
江苏省自然科学基金（BK20141441）资助项目

Phonon Structure and Electron-phonon Interaction in Bi₄Se₃ Film: First-principles Study

LIU Xia, DU Xiao, ZHANG Junjie, HUANG Guiqin

Department of Physics, Nanjing Normal University, Nanjing 210023, China

Received:2015-07-03 Revised:2015-11-08 Online:2016-07-25 Published:2016-07-25

摘要/Abstract

摘要： 基于密度泛函微扰理论，运用第一性原理研究两种终结面的Bi₄Se₃薄膜的声子结构和电-声子相互作用.结果表明两种终结面的Bi₄Se₃薄膜体系都是动力学稳定的. Bi₄Se₃薄膜中插入的Bi₂双原子层与Bi₂Se₃五原子层的声子投影态密度并不完全匹配，这会阻碍部分声子的输运，降低热导，从而有利于提高材料的热电性能.另外，两种终结面的Bi₄Se₃薄膜的电-声子耦合系数都不太大（约0.278），有利于制备基于室温工作的电子学器件.

关键词: 第一性原理, 声子结构, 电-声子耦合

Abstract: Based on density functional perturbation theory, phonon properties and electron-phonon interaction in Bi₄Se₃ film system are studied with first-principles calculations. It shows that dynamic of Bi₄Se₃ film system for two terminations is stable. There exists mismatch in projected phonon density of states between Bi₂ bilayer and Bi₂Se₃quintuple layer. It prevents part phonons to transport in Bi₄Se₃ film, which leads to thermal conductivity reduce and improves thermoelectric performance of material. Besides, electron-phonon coupling constant of Bi₄Se₃ film in two kinds of termination are small (about 0.278), which is in favour of electronic device in room temperature.

Key words: first-principles, phonon structure, electron-phonon interaction

中图分类号:

O469

刘霞, 杜晓, 张骏杰, 黄桂芹. Bi₄Se₃薄膜的声子结构及电声子相互作用的第一性原理研究[J]. 计算物理, 2016, 33(4): 483-489.

LIU Xia, DU Xiao, ZHANG Junjie, HUANG Guiqin. Phonon Structure and Electron-phonon Interaction in Bi₄Se₃ Film: First-principles Study[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(4): 483-489.

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Bi₄Se₃薄膜的声子结构及电声子相互作用的第一性原理研究

Phonon Structure and Electron-phonon Interaction in Bi₄Se₃ Film: First-principles Study

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