Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2

• DOI: 10.1007/s12274-011-0183-0
• Publication Date: 2011-11-10T23:45:53Z
• Authors: Emilio Scalise; Michel Houssa; Geoffrey Pourtois; Valery Afanas’ev; André Stesmans
• Keywords: Molybdenum disulfide; Honeycomb; Strain (injury); Honeycomb structure; Strain engineering; Tensile strain

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.