Exploring Ab initio calculations of Mg0.875Sr0.125GeN2 Alloy: A DFT Study theory

摘要

The optoelectronic and structural behavior of Sr doped MgGeN2 have been performed using the exchange and correlation prescribed by PBE-GGA: Perdew-Burke-Ernzerhof Generalized Gradient Approximation, as implemented into the Wein2k package. Our calculation for electronic properties reveals that Sr doping at Ge site in MgGeN2 reduces the band gap from 1.33 eV to 0.80 eV. The optical properties are studies through optical spectra: complex dielectric tensor, absorption coefficient, refraction and reflection, of doped sample. All results reveal the potential of doped compound in optoelectronic applications.