Emilio Scalise1(*),Michel Houssa1, Geoffrey Pourtois2,, Valery Afanas’ev1, and André Stesmans1
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1Semiconductor Physics Laboratory, Department of Physics and Astronomy, University of Leuven, Leuven B-3001, Belgium2Department of Chemistry, University of Antwerp, Wilrijk-Antwerp B-2610, BelgiumPresent address: IMEC, Leuven B-3001, Belgium
MoS2, quasi-2D chalcogenide materials, first-principles modeling, strain-induced semiconductor to metal transition
The electronic properties of two-dimensional honeycomb structures of molybdenum disulfide (MoS2) subjected to biaxial strain have been investigated using first-principles calculations based on density functional theory. On applying compressive or tensile bi-axial strain on bi-layer and mono-layer MoS2, the electronic properties are predicted to change from semiconducting to metallic. These changes present very interesting possibilities for engineering the electronic properties of two-dimensional structures of MoS2.