Structural stability, Electronic and Optical Properties of Bulk MoS2 Transition Metal Dichalcogenides: A DFT Approach

Abstract

This paper investigates the structural stability, electronic, and optical properties of MoS2 in hexagonal and trigonal phases using the first-principles method, the results show that the two-phase bulk MoS2is stable. The material has a bandgap of 1.37eV and 1.52eV in hexagonal and trigonal phases which are in agreement with the available literature and also indicated that both phases of the materials are semiconductors. The work shows the materials have a potential for use in optoelectronic applications due to their significant response to incident radiation