An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc2AlC MAX compound

Abstract

The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (Cv) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.