Schottky and Frenkel Defect on SbS2 Monolayer: First Principles Calculations

Abstract

Abstract In the present study, we have analyzed the electronic properties and formation energy of the SbS2 monolayer with Frenkel and Schottky defects using first principle calculations. The variation in the electronic properties, such as the electronic band structure and Density of States (DOS) for SbS2 monolayer with Frenkel and Schottky defects, has been observed in this paper. Monolayer and structure with Schottky defects in SbS2 show metallic behaviour, whereas the Frenkel defect of SbS2 shows a small direct and indirect bandgap of 24 meV and 8 meV, respectively. The DOSs help us to study the behaviour of orbitals in the systems. Due to the narrow bandgap of SbS2 in the Frenkel defect, it can be promising material in nano-electronics devices.