Ab-initio study about the structural, optoelectronic, magnetic, and elastic properties of novel combinations of 2D MXenes M3C2 (M= Zr, Mo) for energy harvesting applications

Abstract

The persistent acceleration of the industrialization is in fact escalating the gravity of the energy crisis, thus driving the advancement of the renewable energy sector. For this purpose, MXenes have gained considerable attention as a novel class of energy materials owing to their unique physical properties and structure. The CASTEP modeling and simulation code based on Density Functional Theory (DFT) with PBE-GGA approach is employed to investigate the structural, optoelectronic, magnetic, and mechanical properties of pristine M3C2 (M = Zr, Mo) MXenes. The energy-versus-volume optimization plots confirm the chemical stability of these MXenes with hexagonal crystal structures. Occurrence of overlaid energy states at the Fermi level (EF) in the band structures and density of states affirmed these MXenes to be metallic materials. Their mechanical stability is certified through elastic parameters determined through Voigt-Reuss-Hill approximation. In accordance with the detailed magnetic analysis, Zr3C2 is antiferromagnetic whereas Mo3C2 is paramagnetic material having net magnetic moment of 2μв. Additionally, Zr3C2 and Mo3C2 both exhibit remarkable conductivity with its peak happening at 2.70 (fs)−1 and 3.15 (fs)−1, respectively. This comprehensive analyses indicate that these MXenes can be potential one for various energy harvesting applications.