Structural and electronic properties of 2D chalcogenides

Abstract

Two-dimensional (2D) materials and their heterostructures are useful in electronic applications, especially with the drive towards more and more miniaturization. Using first-principles calculations, we study the structural and electronic properties of some transition metal dichalcogenides and diselenides (MoS2, MoSe2, WS2, WSe2). Our studies were based on density functional theory (DFT) as implemented in the Quantum ESPRESSO package. 2D layered materials present a huge challenge for DFT as a result of interlayer van der Waals (vdW) interaction which is absent from the typical DFT exchange-correlation functional. In order to account for the van der Waals interactions between layers, we applied the semi-empirical DFTD2 method of Grimme and the revised Vydrov-Van Voorhis non-local correlation functional (rVV10). We show that the two approaches give similar structural properties. We also found that the size of the electronic band gap of these structures changes with respect to the number of layers stacked.