Effect on structural and optoelectronic properties of Sn doping in MgSiP2-A DFT study

Abstract

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