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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 Sc 2 InC. 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 Sc 2 InC. The Helmholtz free energy, internal energy, entropy specific heat capacity, and Debye temperature have also been calculated. Mulliken population analysis indicates the existence of prominent covalency in chemical bonding of Sc 2 InC. 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 3 d  and C 2 p  states from the [ScC] blocks. The phase is expected to be a soft material and easily machinable due to its low Vickers hardness value. Furthermore, the analysis of various optical properties suggests that the nanolaminate Sc 2 InC is a promising candidate for optoelectronic devices in the visible and ultraviolet energy regions and as a coating material to avoid solar heating.

Predicted MAX Phase Sc 2 InC: Dynamical Stability, Vibrational and Optical Properties