The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials

Abstract

The worldwide upsurge in energy consumption and its escalating demand day to day are depleting its natural resources. Thus forth, in order to compensate the present scenario and substitute energy harvesting appliances with efficient/cost effective ones, this article discusses 2D MXene materials. Where the structural, optoelectronic, magnetic, and mechanical behavior of pristine M3N2 (M= Ti, Hf, Zr, Mo) MXenes are investigated within the framework of CASTEP modeling and simulation code that is solely based on DFT while utilizing the GGA approach induced by the Perdew–Burke–Ernzerhof (PBE). The crystal structures of these materials are optimized, accordingly, the energy versus volume optimization plots ensure chemically stability of the considered materials. Owing to have an overlapping aptitude of the energy states extant on the Fermi level of the band structures and density of states, these MXenes are declared to be metallic materials that exhibit overall conductive behavior. The elastic parameters explored through Voigt-Reuss-Hill’s approximation endore the mechanical stability of these materials. Finally, in depth magnetic analysis unveils that the MXenes except Mo3N2 fall into antiferromagnetic category whereas Mo3N2 imitates paramagnetic materials with net magnetic moment of 2 μB. Thorough analyses can deduce that the considered MXenes are appealing ones for several energy harvesting optoelectronic applications.