Electronic Transport along Hybrid MoS2 Monolayers

Abstract

Molybdenum disulfide (MoS2) is a two-dimensional material in which a semiconducting and a metallic phase can coexist. In this work, we investigate the electronic and transport properties of a hybrid MoS2 monolayer composed of a metallic strip embedded in the semiconducting MoS2 phase. Using quantum mechanical calculations within the density functional theory scheme together with the non-equilibrium Greens functions approach, we study in detail the structural and electronic properties of this hybrid material and its metal–semiconductor interface. A single point-defect analysis is performed in order to assess the stability of the hybrid system. Focus is given to the electronic transport properties of the hybrid MoS2 monolayer extracted from the electronic transmission spectra. These are linked to the local current across the monolayer. A clear asymmetry of the current flowing across the hybrid monolayer was found and was attributed to the atomistic characteristics of the material’s interfaces. The results s...