硅酸盐学报2016，Vol.44Issue(7)：942-947,6.DOI:10.14062/j.issn.0454-5648.2016.07.04
拉伸应变对单层MoTe2电子结构的影响
Effect of Tensile Strain on Electronic Structure of Single-layer MoTe2
摘要
Abstract
The band structure and state density of monolayer MoTe2 were calculated by the first-principles method based on the density functional theory. The effect of tensile strain on the electronic structure of monolayer MoTe2 was investigated. The calculated results indicate that the biaxial strain has a greater effect on the lattice parameters of Te–Te distance and Te–Mo–Te bond angle rather than the uniaxial strain. The change of bond length and bond angle affects the coupling strength between different atom orbitals, therefore the biaxial strains are more effective than the uniaxial strains in modulating the bandgap of monolayer MoTe2. Under the uniaxial strains, the calculated bandgap decreases slightly as the strain increases, while the band structure is preserved and the monolayer MoTe2remains as a semiconductor with a direct bandgap. Under the biaxial strains, the calculated bandgap decreases obviously as the strain increases, a certain biaxial strain (6%) results in the transition from direct to indirect gap for monolayer MoTe2. The fundamental reason for the change of band structure under the biaxial tensile strain was analyzed based on the further analysis of the projected charge density for monolayer MoTe2.关键词
第一性原理/二碲化钼/拉伸应变/电子结构Key words
first-principles/molybdenum telluride/tensile strain/electronic structure分类
数理科学引用本文复制引用
赵旭,陈鹏,张芳..拉伸应变对单层MoTe2电子结构的影响[J].硅酸盐学报,2016,44(7):942-947,6.基金项目
国家自然科学基金项目(1150409)；河南省教育厅自然科学研究计划项目(2011A140018)；河南省教育厅科学技术研究重点项目基础研究计划项目(14A140012)；国家大学生创新创业训练计划资助项目(201510476043)；河南省高等学校重点科研项目(15B140008)资助。 （1150409）
