Ab initio Investigation of Vibrational, Thermodynamic, and Optical properties of Sc2AlC MAX compound

TL;DR

This study uses density functional theory to explore the vibrational, thermodynamic, and optical properties of the MAX phase compound Sc2AlC, revealing its stability and potential as a solar reflector.

Contribution

First theoretical estimation of vibrational, thermodynamic, and optical properties of Sc2AlC using DFT, including phonon dispersion and optical spectra analysis.

Findings

Phonon dispersion confirms dynamical stability.

Optical properties suggest potential as a solar reflector.

Thermodynamic properties calculated from phonon density of states.

Abstract

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