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Electronic properties of monolayer molybdenum dichalcogenides under strains

Published online by Cambridge University Press:  15 May 2015

J. Sugimoto  and
K. Shintani
J. Sugimoto
Affiliation:
Department of Mechanical Engineering and Intelligent Systems, University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, Japan
K. Shintani
Affiliation:
Department of Mechanical Engineering and Intelligent Systems, University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, Japan
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Abstract

The electronic band structures of monolayer molybdenum dichalcogenides, MoS2, MoSe2, and MoTe2 under either uniaxial or biaxial strain are calculated using first-principles calculation with the GW method. The imposed uniaxial strain is in the zigzag direction in the honeycomb lattice whereas the imposed biaxial strain is in the zigzag and armchair directions. It is found that the band gaps of these dichalcogenides almost linearly increase with the decrease of the magnitude of compressive strain, reach their maxima at some compressive strain, and then decrease almost linearly with the increase of tensile strain. It is also found their maximum band gaps are direct bandgaps.

Keywords

electronic structureMonanostructure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1726: Symposium J – Emerging Non-Graphene 2D Atomic Layers and van der Waals Solids , 2015 , mrsf14-1726-j12-21
Copyright
Copyright © Materials Research Society 2015 

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References

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