Strain tunable electronic states of MoSe2 monolayer

被引：15

作者：

Tian, Yi ^{[1
]}

Sun, An ^{[2
]}

Ge, Zhizhong ^{[2
]}

Zhang, Yaoming ^{[2
]}

Huang, Songlei ^{[2
]}

Lv, Shuhui ^{[3
]}

Li, Hongping ^{[2
]}

机构：

[1] Jiangsu Univ, Inst Energy Res, Zhenjiang 212013, Jiangsu, Peoples R China

[2] Jiangsu Univ, Inst Adv Mat, Sch Mat Sci & Engn, Zhenjiang 212013, Jiangsu, Peoples R China

[3] Changchun Univ Sci & Technol, Sch Mat Sci & Engn, Changchun 130022, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 765卷

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; MoSe2; monolayer; Strain; Electronic properties; MAGNETIC-PROPERTIES; TRANSITION;

D O I：

10.1016/j.cplett.2020.138286

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations were carried out to study the influence of strain on the electronic structure of MoSe2 monolayer. Both uniaxial and biaxial strain were taken into consideration, and our calculations reveal that MoSe2 monolayer can tolerate a large range of elastic strain. More importantly, the electronic structure of MoSe2 monolayer can be significantly tuned by strain, which is attributed to the redistribution of Mo 4d and Se 4p orbitals. However, the strained MoSe2 monolayer still maintains the semiconductor properties, although its bandgap undergoes a transition from direct to indirect over a certain amount of strain.

引用

页数：6

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