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Strain Engineering of Electronic, Optical and Photocatalytic Properties of MX2 (M=Mo, W and X=S, Se) Monolayers

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Title Strain Engineering of Electronic, Optical and Photocatalytic Properties of MX2 (M=Mo, W and X=S, Se) Monolayers
 
Creator khan, Asim
khan, Muhammad Zahid
Shah, Waseem Ullah
Khan, Junaid
Khan, Dil Faraz
Ibrar, Muhammad
Ahmad, Farhan
Rehman, Fida
 
Subject DFT
MX2monolayer
Electronic structure
Photocatalytic Properties
Optical properties
 
Description 1022-1028
Strain engineering of electronic, structural, optical and photocatalytic properties of MX2 monolayers were investigated
via density functional theoryby using the quantum espresso package. The structural, electronic and photocatalytic
performance of MX2 monolayers (M=Mo,W and X=S,Se)with and without strain (tensile, compressive strain) was intensely
studied. The monolayers WS2, WSe2, MoS2 and MoSe2showsdirect band gap. Further, these monolayers have
semiconducting behaviors. The calculations were accomplished with the help of pseudo potential and plane wave method.
Generalized gradient approximation(GGA) and DFT-D2 process of the said compounds give impressive results which may
be useful for photo devices applications.
 
Date 2024-11-01T10:06:00Z
2024-11-01T10:06:00Z
2024-11
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64803
https://doi.org/10.56042/ijpap.v62i11.12747
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJPAP Vol.62(11) [November 2024]