Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX2 (M= Mo, W; X= O, S, Se, Te): A comparative first-principles study

doi:10.1088/1674-1056/24/9/097103

Abstract First-principle calculations with different exchange-correlation functionals, including LDA, PBE, and vdW-DF functional in the form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two-dimensional transition metal dichalcogenides (TMDCs) with the formula of MX₂(M= Mo, W; X = O, S, Se, Te) in both monolayer and bilayer structures. The calculated band structures show a direct band gap for monolayer TMDCs at the K point except for MoO₂ and WO₂. When the monolayers are stacked into a bilayer, the reduced indirect band gaps are found except for bilayer WTe₂, in which the direct gap is still present at the K point. The calculated in-plane Young moduli are comparable to that of graphene, which promises possible application of TMDCs in future flexible and stretchable electronic devices. We also evaluated the performance of different functionals including LDA, PBE, and optB88-vdW in describing elastic moduli of TMDCs and found that LDA seems to be the most qualified method. Moreover, our calculations suggest that the Young moduli for bilayers are insensitive to stacking orders and the mechanical coupling between monolayers seems to be negligible.

Keywords: transition metal dichalcogenides bilayer structures elastic properties electronic structure

Received: 25 March 2015
Revised: 24 April 2015
Accepted manuscript online:

PACS:	71.15.Nc	(Total energy and cohesive energy calculations)
	62.20.de	(Elastic moduli)
	62.20.dj	(Poisson's ratio)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)

Fund: Project supported by the Construct Program of the Key Discipline in Hunan Province, China and Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province, China.

Corresponding Authors: Zhang Wei-Bing, Tang Bi-Yu
E-mail: zhangwb@csust.edu.cn;tangbiyu@gxu.edu.cn

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Zeng Fan (曾范), Zhang Wei-Bing (张卫兵), Tang Bi-Yu (唐壁玉) Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX₂ (M= Mo, W; X= O, S, Se, Te): A comparative first-principles study 2015 Chin. Phys. B 24 097103

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Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX2 (M= Mo, W; X= O, S, Se, Te): A comparative first-principles study

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Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX₂ (M= Mo, W; X= O, S, Se, Te): A comparative first-principles study