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.
