Electro-magnetic and mechanical properties of Ti₃C₂, and layer substituted mxenes.

Mxenes are the most competent in 2D-material field and most promising candidate as in technical field, medical fields, and for sustainable environment as water filtration, radiation hazard reduction and so on. Employing the pseudo-potential based density functional theory (DFT) with general gradient approximation (GGA), and GGA with coulomb exchange interaction correction (GGA + U), electro-magnetic and mechanical properties are calculated. The structural, and the chemical bonding stability of the Ti₃C₂ and its derivatives were investigated through the calculation of formation and cohesive energies. We investigate pristine Ti₃C₂ (mxene) is anti ferro-magnetic (AFM) with spingapless semiconductor. Further, the mxene with N-layer substitution on one of the site of C-layer as Ti₃-C-N shows metallic ferromagnetic behavior where as double Hf-layer substitution on the site of Ti-layer in mxene as Hf-Ti-Hf-C-N shows AFM with metallic nature, respectively. The elasticity and
plasticity were investigated by bi-axial straining (x-y plane) up to 25% of relaxed parameters.