第一性原理研究Bi_2Te_3材料及在应变作用下的电子结构变化  

First-principle Investigations of the Electronic Structure of Bi_2Te_3 under Strain

作　　者：管建祥[1,2] 陈磊[3,2] 朱士泽 段连威 

机构地区：[1]盐城幼儿师范高等专科学校信息技术系,江苏盐城224000 [2]江苏师范大学物理与电子工程学院,江苏徐州221116 [3]中国矿业大学材料学院,江苏徐州221116

出　　处：《重庆师范大学学报（自然科学版）》2016年第5期133-137,共5页Journal of Chongqing Normal University:Natural Science

基　　金：国家自然科学基金(No.31172096);重庆市科技创新能力建设项目(No.2110CA1010)

摘　　要：通过第一性原理系统地研究了Bi_2Te_3块体和薄膜的电子结构及其在应变下的电子结构变化。计算结果表明:Bi_2Te_3块体属于直接带隙半导体,宽度约为0.177eV,Bi_2Te_3单QL(Quintuple layer)薄膜则呈现间接带隙特征,带隙值约为1.031eV;在不超过3%的应变作用下,块体和薄膜材料的能带结构不受影响,但带隙宽度随应变增加成线性变化关系。The electronic structures of Bi_2Te_3 bulks and films were investigated systematically by using first-principles and their electronic structure under strain was also investigated.The results show that Bi_2Te_3 bulk is a direct band gap semiconductor with value of 0.177 eV,and Bi_2Te_3 single-QL（Quintuple layer）film belongs to indirect band gap semiconductor and its band gap value is1.031 eV.As their strain smaller than 3%,the bucks and films can keep their energy band structure,but their band gap values change and are linear with the strain rate.

关 键 词：第一性原理 BI2TE3 应变 电子结构 

分 类 号：O482[理学—固体物理]