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.

Automated summary

In this study, the structural, electronic, optical, and mechanical properties of Ti3X2 (X = C, N, P, S) MXene materials were calculated using the CASTEP simulation package. The results show that the compounds are stable and can be synthesized experimentally. The materials exhibit metallic behavior in terms of electronic and optical properties, and Ti3C2 is ductile while Ti3N2, Ti3P2, and Ti3S2 are brittle in terms of mechanical properties.