Crystallography and Density Functional Theory Calculations on Sc₂C Mxene

Sc₂C is a two-dimensional Mxene electride, composed of layered scandium and carbon atoms, where electrons are localized in the crystal’s lattice sites rather than atomic sites. Sc₂C crystallizes to a trigonal crystal structure with its atoms arranged in a hexagonal lattice system. We aim to investigate Sc₂C by looking at its electronic structure, magnetism, and optical properties. We optimize the crystal structure, minimizing the energy and force, using the Vienna Ab initio Simulation Package (VASP). The optimized structure is then used to calculate the material’s power diffraction pattern, density of state, bandgap, and magnetism. We use Visualization for Electronic Structural Analysis (VESTA) for crystallographic analysis. Unlike most MXenes, which are metallic in nature, Sc₂C MXene has been reported to be a small band gap semiconductor. Magnetic analysis concludes that Sc2C is a nonmagnetic compound. It has high but tunable electrical conductivity, excellent thermal conductivity, a larger surface-to-volume ratio, and exceptional mechanical strength as needed in the advancement of current technology.