Effect of Introducing Defects and Doping on Different Properties of Monolayer MoS2

Abstract

Herein, the comprehensive study of different properties of undoped MoS<inf>2</inf>, MoS<inf>2</inf> lattice with sulfur (S) and, molybdenum (Mo) vacancy, and MoS<inf>2</inf> with substitutional doping of niobium (Nb), vanadium (V), and zinc (Zn) atoms is done. The density functional theory (DFT) is used and the electronic properties like density of states, band structure, electron density, and optical properties like dielectric function, optical conductivity, and refractive index are studied. It is observed that undoped MoS<inf>2</inf> monolayer shows direct bandgap semiconductor characteristics with a bandgap of around 1.79 eV. P-type characteristics are observed for Nb-, V-, and Zn-doped MoS<inf>2</inf> lattices. The real part and imaginary parts of all optical parameters along x and z directions for different MoS<inf>2</inf> supercells are found to be anisotropic in nature up to a photon energy of almost 11 eV and thereafter they show nearly isotropic nature. Finally, it is found that the obtained properties of MoS<inf>2</inf> monolayer as per literature are suitable for next-generation MOSFET application. © 2023 Wiley-VCH GmbH.