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作者:赵旭1 陈鹏1 张芳2 
单位:1. 河南师范大学物理与电子工程学院  河南 新乡 453007  
关键词:第一性原理 二碲化钼 拉伸应变 电子结构 


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 MoTe2 remains 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.

赵 旭(1979—),女,博士,副教授。

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