Open AccessThe effect of strain on band structure of single-layer MoS2: an ab initio study
Author(s) -
Wu Mu-Sheng,
Bo Xu,
Gang Liu,
Ouyang Chu-Ying
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.227102
Subject(s) - materials science , ab initio , tensile strain , strain (injury) , band gap , condensed matter physics , layer (electronics) , ultimate tensile strength , electronic band structure , density functional theory , density of states , ab initio quantum chemistry methods , charge density , charge density wave , direct and indirect band gaps , molecular physics , computational chemistry , composite material , optoelectronics , chemistry , physics , molecule , medicine , quantum mechanics , organic chemistry , superconductivity
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.