Electronic, optical and thermoelectric properties of MoS2-GaN interface

Abstract

Based on the density functional theory (DFT), the electronic, optical and thermoelectric properties of the MoS2-GaN interface at three different distances have been investigated. In all configurations, we see the semiconductor behavior at the MoS2-GaN interface. Their direct bandgaps at the MoS2-GaN interface with 2.8782, 4.0870 and 5.3330 [Formula: see text] distances are 1.50, 1.12 and 1.15 eV, respectively. The optical properties of these structures were investigated with three Random Phase Approximation (RPA), Time-Dependent Density Functional Theory (TDFT) and Bethe-Salpeter Equation (BSE) approximations, and their semiconductor properties were confirmed, especially with the BSE one.