Structural, optical, electronic, elastic properties and population inversion of novel 2D carbides and nitrides MXene: A DFT study

•The Ti3C2 and Ti3N2 MXenes were studied using first-principles Density Functional Theory.•The structural stabilities of the MXenes were investigated through formation energy.•Oxidation property may enhance the fracture stress in both carbide and nitride-based MXenes.•The Oxygen and hydroxyl surface groups as the main contributors provide the active sites for potential applications. In the current work, the structural, electronic, elastic, and optical properties of novel superconductors Ti3C2 and Ti3N2 are studies using the DFT and CASTEP algorithm. The results showed that both compounds are in a stable state with a hexagonal P63/mmc [194] structure. The results that we analyzed agree well with the data that is currently accessible. The electronic band structure simulations reveal that both Ti3C2 and Ti3N2 have a zero-band gap shows superconductive nature of both compounds. Chemical bonding in Ti3C2 and Ti3N2 superconductors may be described as a highly anisotropic link between ionic, covalent, and metallic contacts, according to the overall superior discussion. The Pugh's ratio results demonstrate that the Ti3C2 compound is ductile and Ti3N2 is brittle in nature. The Mulliken dislocation bonding population shows a bond population value of Ti3N2 and Ti3C2 as a covalent association. The reflectance spectra of Ti3N2 compound indicates that it has the larger potential to be utilized as a solar reflector as well as absorbent as compared to Ti3C2.