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The present study deals with the structural, electronic and optical properties of CaCN2 ternary compound. For the computation of structural, electronic and optical properties of the CaCN2, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) exchange correlation within the framework of density functional theory as available in Wien2k code is used. Wien2k code is based on full potential linearized augmented plane wave method. The electronic properties are investigated in terms of energy band structure, partial and total density of states. Our investigation reveals the direct band gap nature of CaCN2 with band gap of 1.66 eV. The optical behaviour CaCN2 is explained through dielectric tensor, absorption, reflection and refraction spectra which show the utility of this compound in photovoltaic applications.

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In the present paper, ab intio calculations of structural, band structure and optical properties of MgSi0.94Sn0.06P2 are studied within the framework of Density Functional Theory (DFT). The exchange correlation used to carry out all the calculations is Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) which is embodied in Wien2k code using Full Potential-Linear Augmented Plane Wave (FP-LAPW) method. The band structure, partial and total density of states (DOS) are computed for the supercell structure of MgSi0.94Sn0.06P2. The direct energy band gap (Eg) is found to be 1.36 eV which exhibits high optical absorption. It is observed that by adding a smaller percentage of Sn at Si Site in MgSiP2 chalcopyrite increases the band gap thus making it suitable for photovoltaic applications