物理学报2012，Vol.61Issue(22)：381-385,5.
应变对单层二硫化钼能带影响的第一性原理研究
The effect of strain on band structure of single-layer MoS2: an ab initio study
摘要
Abstract
We study the electronic properties of single-layer MoS2 with biaxial tensile strain by using an ab initio method of plane wave potential technique based on the density function theory. Our results show that a smalL tensile strain (0.5%) will result in the transition from direct to indirect gap for ingle-layer MoS2. With the increase of strain, the feature of the indirect gap can be preserved but the gap decreases linearly. Based on the further analysis of the density of states and the projected charge density for single-layer MoS2, the reason of the change of band structure is revealed.关键词
二硫化钼/应变/能带/第一性原理Key words
MoS2/strain/band structure/ab initio分类
数理科学引用本文复制引用
吴木生,徐波,刘刚,欧阳楚英..应变对单层二硫化钼能带影响的第一性原理研究[J].物理学报,2012,61(22):381-385,5.基金项目
国家自然科学基金（批准号：10904054）和江西省自然科学基金（批准号：2009GQW008,2010GZW0028）资助的课题. （）
