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

DFT Investigations of BeSnN2 Chalcopyrite Compound for Optoelectronic Applications

“…The calculations depict that with BeSnN 2 and BeGeN 2 , MnBe shows anti-ferromagnetism, whereas MnSn and MnGe show ferromagnetism [12]. Finally in one of the works,the band structures, equilibrium lattice inputs parameters and structural parameters, bulk moduli, and cohesive energies for chalcopyrite structure of BeCN 2 , MgCN 2 , BeSiN 2 , MgSiN 2 , and MgSiP 2 are calculated by the linear-muffin-tin-orbital method [13][14][15]. A theoretical study has been performed in one of the papers in which the FP-LAPW method has been adopted based on TB-mBJ approximations to investigate the chemical bond, structural aspect, electronic and optical features.…”

“…Therefore our compound has not reported any toxic nature during its past experimental and theoretical work. This can be stated in the literature review from [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”