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Stability of direct band gap under mechanical strains for monolayer MoS 2 , MoSe 2 , WS 2 and WSe 2

Shuo Deng, Lijie Li Orcid Logo, Min Li

Physica E: Low-dimensional Systems and Nanostructures, Volume: 101, Pages: 44 - 49

Swansea University Author: Lijie Li Orcid Logo

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DOI (Published version): 10.1016/j.physe.2018.03.016

Abstract

Single layer transition-metal dichalcogenides materials (MoS2, MoSe2, WS2 and WSe2) are investigated using the first-principles method with the emphasis on their responses to mechanical strains. All these materials display the direct band gap under a certain range of strains from compressive to tens...

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Published in: Physica E: Low-dimensional Systems and Nanostructures
ISSN: 13869477
Published: 2018
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URI: https://cronfa.swan.ac.uk/Record/cronfa39050
Abstract: Single layer transition-metal dichalcogenides materials (MoS2, MoSe2, WS2 and WSe2) are investigated using the first-principles method with the emphasis on their responses to mechanical strains. All these materials display the direct band gap under a certain range of strains from compressive to tensile (stable range). We have found that this stable range is different for these materials. Through studying on their mechanical properties again using the first-principles approach, it is unveiled that this stable strain range is determined by the Young's modulus. More analysis on strains induced electronic band gap properties have also been conducted.
Keywords: Direct band gap; 2D materials; Elastic properties; First principles
College: Faculty of Science and Engineering
Start Page: 44
End Page: 49

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