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An ab-initio investigation of structural parameters, elastic, electronic,thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has beencarried out by the plane wave psedudopotential method based on densityfunctional theory (DFT). The effect on results of substitution of heavier Snatoms for the lighter S atoms in the nanolaminate network has been made. Theanalysis of the electronic band structure shows that these compounds areelectrical conductors, with contribution predominantly from the Nb 4d states.The temperature and pressure dependence of bulk modulus, Debye temperature,specific heats, thermal expansion coefficient of the nanolaminates arecalculated for the first time using the quasi-harmonic Debye model withphononic effects. The estimated values of electron-phonon coupling constants(lambda ~ 0.49, ~0.59) imply that Nb2SC and Nb2SnC are moderately coupledsuperconductors. Further first time detailed analysis of all optical functionsreveals that Nb2SC is a better dielectric material, and also both the phases,having similar reflectivity spectra, show promise as good coating materials inthe energy regions 10-16.5 eV.  Keywords: Nb2SC; Nb2SnC; First-principles; Mechanical properties;Quasi-harmonic Debye model; Band structure; Thermodynamic properties; Opticalproperties

Superconducting MAX phases Nb2AC (A = S, Sn): An ab-initio study