First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP2.

Summary: In this paper, we present the first principle investigations for structural and optoelectronic properties of pure, n‐type, p‐type, and co‐doped MgSiP2 chalcopyrite compounds. To examine the structural and optoelectronic response, density functional theory (DFT) as embodied in Wien2k method is utilized. Within DFT, we have considered the exchange correlation functional prescribed by Perdew‐Burke‐Ernerhof generalized gradient approximation and Tran‐Blaha modified Becke Johnson for all computation presented in this paper. The results obtained from present calculations are in well reconciliation with previously reported experimental and theoretical data for pure compound, which affirms the accuracy of present computations. The electronic responses of all compounds are investigated through the crystal structure, energy band structure, and density of states. Optical responses of studied compounds are explained in terms of dielectric tensor, absorption, reflectivity, and refractivity spectra. Drastic change in energy band gap from pure (2.04 eV) to co‐doped compound (0.30 eV) is observed. The obtained band gaps and absorption range confirm the utility of these compounds in photovoltaic application. [ABSTRACT FROM AUTHOR]