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

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.

Automated summary

This paper presents first principle investigations on the structural and optoelectronic properties of pure, n-type, p-type, and co-doped MgSiP2 chalcopyrite compounds. The results obtained from density functional theory calculations are consistent with previous experimental and theoretical data, confirming the accuracy of the computations. The electronic and optical responses of the compounds were analyzed, showing significant changes in energy band gap and absorption range, especially in the co-doped compound, suggesting their potential for photovoltaic applications.