Strain dependent electronic and optical properties of PtS2 monolayer

被引：73

作者：

Liu, Gang ^{[1
,5
]}

Gan, Yan ^{[1
]}

Quhe, Ruge ^{[2
,3
]}

Lu, Pengfei ^{[2
,4
]}

机构：

[1] Beijing Univ Posts & Telecommun, Beijing Key Lab Space Ground Interconnect & Conve, Beijing 100876, Peoples R China

[2] Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China

[3] Beijing Univ Posts & Telecommun, Sch Sci, Beijing 100876, Peoples R China

[4] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China

[5] Beijing Univ Posts & Telecommun, Century Coll, Beijing 102101, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 709卷

关键词：

First-principles; PtS2; monolayer; Strain; Optical properties; GENERALIZED GRADIENT APPROXIMATION; MOS2; TRANSITION;

D O I：

10.1016/j.cplett.2018.08.029

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 predict the electronic and optical properties of PtS2 monolayer. We interpreted that the band gaps of monolayer (ML) PtS2 can be tuned continuously via strain engineering. In this thesis, both tensile and shear strains were investigated. It was testified that mechanical strains reduce the band gap of ML PtS2 causing an indirect-to-direct band gap transition. These transitions, in turn, significantly depend on the type of applied strain. The optical properties were calculated and a clear red shift was observed with the increasing strain.

引用

页码：65 / 70

页数：6

共 23 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].