Calculation Study of Electric Properties on Molybdenum Disulfide by Using Density Functional Theory

Abstract

Molybdenum disulfide (MoS2) has some unique properties such as symmetry properties in honeycomb structure. In this work, we investigate the electronic properties of different number of layer by using first-principles calculation based on density functional theory (DFT) with calculation using PHASE/0. The Generalized Gradient Approximation (GGA) and ultrasoft pseudopotential method were used. In this study, we compare between monolayer and multilayer of MoS2, and we investigate the effects of layer number on their electronic properties such as showing direct and indirect bandgap. The properties is important for applications in material devices and energy saving applications.