Bandgap engineering of MoS2/MX2 (MX2 = WS2, MoSe2 and WSe2) heterobilayers subjected to biaxial strain and normal compressive strain

Xiangying Su; Weiwei Ju; Ruizhi Zhang; Chongfeng Guo; Jiming Zheng; Yongliang Yong; Xiaohong Li

doi:10.1039/c5ra27871f

Bandgap engineering of MoS₂/MX₂ (MX₂ = WS₂, MoSe₂ and WSe₂) heterobilayers subjected to biaxial strain and normal compressive strain

Xiangying Su^*, Weiwei Ju, Ruizhi Zhang, Chongfeng Guo, Jiming Zheng, Yongliang Yong, Xiaohong Li

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

48 Citations (Scopus)

Abstract

Using first-principles calculations, we studied the electronic properties of quasi-2D MoS₂/MX₂ (MX₂ = WS₂, MoSe₂ and WSe₂) heterobilayers, focusing on engineering the band gap via application of in-plane biaxial strain and out-of-plane normal compressive strain (NCS). All heterobilayers show semiconducting characteristics with an indirect band gap except for the MoS₂/WSe₂ system which exhibits direct band gap character. The band gaps can all be widely tuned through strain and semiconductor-metal transitions can occur. In particular the direct band gap can be tuned and an appropriate compressive strain can tune the direct band gap of MoS₂/WSe₂ and MoS₂/MoSe₂, but MoS₂/WS₂ does not exhibit a direct band gap under any circumstances.

Original language	English
Pages (from-to)	18319-18325
Number of pages	7
Journal	RSC Advances
Volume	6
Issue number	22
DOIs	https://doi.org/10.1039/c5ra27871f
Publication status	Published - 2016
Externally published	Yes

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title = "Bandgap engineering of MoS2/MX2 (MX2 = WS2, MoSe2 and WSe2) heterobilayers subjected to biaxial strain and normal compressive strain",

abstract = "Using first-principles calculations, we studied the electronic properties of quasi-2D MoS2/MX2 (MX2 = WS2, MoSe2 and WSe2) heterobilayers, focusing on engineering the band gap via application of in-plane biaxial strain and out-of-plane normal compressive strain (NCS). All heterobilayers show semiconducting characteristics with an indirect band gap except for the MoS2/WSe2 system which exhibits direct band gap character. The band gaps can all be widely tuned through strain and semiconductor-metal transitions can occur. In particular the direct band gap can be tuned and an appropriate compressive strain can tune the direct band gap of MoS2/WSe2 and MoS2/MoSe2, but MoS2/WS2 does not exhibit a direct band gap under any circumstances.",

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T1 - Bandgap engineering of MoS2/MX2 (MX2 = WS2, MoSe2 and WSe2) heterobilayers subjected to biaxial strain and normal compressive strain

AU - Su, Xiangying

AU - Ju, Weiwei

AU - Zhang, Ruizhi

AU - Guo, Chongfeng

AU - Zheng, Jiming

AU - Yong, Yongliang

AU - Li, Xiaohong

PY - 2016

Y1 - 2016

N2 - Using first-principles calculations, we studied the electronic properties of quasi-2D MoS2/MX2 (MX2 = WS2, MoSe2 and WSe2) heterobilayers, focusing on engineering the band gap via application of in-plane biaxial strain and out-of-plane normal compressive strain (NCS). All heterobilayers show semiconducting characteristics with an indirect band gap except for the MoS2/WSe2 system which exhibits direct band gap character. The band gaps can all be widely tuned through strain and semiconductor-metal transitions can occur. In particular the direct band gap can be tuned and an appropriate compressive strain can tune the direct band gap of MoS2/WSe2 and MoS2/MoSe2, but MoS2/WS2 does not exhibit a direct band gap under any circumstances.

AB - Using first-principles calculations, we studied the electronic properties of quasi-2D MoS2/MX2 (MX2 = WS2, MoSe2 and WSe2) heterobilayers, focusing on engineering the band gap via application of in-plane biaxial strain and out-of-plane normal compressive strain (NCS). All heterobilayers show semiconducting characteristics with an indirect band gap except for the MoS2/WSe2 system which exhibits direct band gap character. The band gaps can all be widely tuned through strain and semiconductor-metal transitions can occur. In particular the direct band gap can be tuned and an appropriate compressive strain can tune the direct band gap of MoS2/WSe2 and MoS2/MoSe2, but MoS2/WS2 does not exhibit a direct band gap under any circumstances.

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Bandgap engineering of MoS₂/MX₂ (MX₂ = WS₂, MoSe₂ and WSe₂) heterobilayers subjected to biaxial strain and normal compressive strain

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