Study of Electronic, Optical and Magnetic Properties of Doped and Un-Doped Double Transition Metal MXenes Using Density Functional Theory

Abstract

Mo2TiC2Tx is a part of the ever-growing family of MXenes and lies in the category of double transition metal MXenes. The aim of this study was to explore the various properties of this MXene such as electronic band structure, density of states, magnetic moment, and optical properties. Density functional theory was used to model all of these properties for unmodified and modified structure with 4% Niobium (Nb) doping. Both systems under study had 0 eV band gap indicating a good conductivity. Pristine system was found to be non-magnetic, but the doping resulted in the introduction of magnetic moment into the system up to 4.0 μB. All the optical properties of both materials show almost a similar trend. Both systems display an ascending trend of absorption, and due to this it can be predicted that both materials can potentially have applications in solar cell fabrication.