Predicted MAX phase Sc2InC: Dynamical stability, vibrational and optical properties

TL;DR

This study uses first-principles calculations to explore the stability, electronic, vibrational, and optical properties of the predicted MAX phase Sc2InC, highlighting its potential for optoelectronic applications.

Contribution

It provides the first detailed theoretical investigation of Sc2InC's phonon, thermodynamic, and optical properties, confirming its stability and potential uses.

Findings

Confirmed mechanical and dynamical stability of Sc2InC.

Identified covalent, ionic, and metallic bonding characteristics.

Suggested suitability for optoelectronic devices and coatings.

Abstract

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis, theoretical Vickers hardness of predicted MAX phase Sc2InC. We revisited the structural, elastic and electronic properties of the compound which assessed the reliability of our calculations. The analysis of the elastic constants and the phonon dispersion along with phonon density of states indicates the mechanical stability and dynamical stability of the MAX phase. The Helmholtz free energy, internal energy, entropy specific heat capacity and Debye temperature have also been calculated from the phonon density of states. Mulliken population analysis indicates the existence of prominent covalency in chemical bonding of Sc2InC. The electronic charge density mapping shows a combination of ionic, covalent and metallic bonding in the compound. The Fermi surface is comprised due to the low dispersive Sc 3d and C 2p states from the [ScC] blocks. The phase is expected to be a soft material and easily mechinable due to its low Vicker hardness value. Furthermore, the analysis of various optical properties (such as dielectric function, refractive index, photoconductivity, absorption coefficients, loss function and reflectivity) suggests that the nanolaminate Sc2InC is a promising candidate for optoelectronic devices in the visible and ultraviolet energy regions and as a coating material to avoid solar heating.