Structural, optical and electronic properties of novel 2D carbides and nitrides MXene based Materials: A DFT study

MXene is regarded as an innovative 2D nanomaterial for energy storage applications. In this study, we calculated the structural, electronic, optical, and mechanical properties of Ti₃X₂ (X = C, N, P, S) MXene materials using the CASTEP simulation package based on the density functional theory. The calculated lattice parameters at zero pressure are in good agreement with the previously reported results. We also calculate the studied materials’ formation energy to check the compounds’ stability. The negative formation energy values suggest that Ti₃X₂ (X = C, N, P, S) compounds are stable and can be synthesized experimentally. The electronic properties, i.e., electronic band structures, total density of state and partial density of state, suggest that Ti₃X₂ (X = C, N, P, S) compounds are metallic. To understand the behavior of light scattering, we calculate the optical properties of Ti₃X₂ (X = C, N, P, S). The maximum reflectivity occurs at 62%, 56%, 49%, and 33% for Ti₃P₂, Ti₃C₂, Ti₃N₂ and Ti₃S₂, respectively. Optical properties also suggest the metallic nature of studied materials. Mechanical properties suggest that Ti₃C₂ is ductile behavior and Ti₃N₂, Ti₃P₂, and Ti₃S₂ are brittle behavior.