Exploring the Theoretically, Structural and Optoelectronic Properties of Solar Cell Material-Mg0.875Ca0.125GeN2

In the present work, we performed ab initio calculation to observe the doping effect of Ca on material properties of MgGeN
₂
within the framework of Density Functional theory. This theory is embodied in Wien2k code. The Perdew Burke Generalized Gradient Approximation (PBE-GGA) is used as exchange-correlation potential for yielding accuracy in results. This approximation is based on the Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The crystal structure, band structure, total and partial density of states (DOS) spectra which are computed for the supercell of Mg
_0.875
Ca
_0.125
GeN
₂
. The dielectric tensor, absorption coefficient, refractive index, and reflectivity are computed for illustrating the optical properties of Mg
_0.875
Ca
_0.125
GeN
₂
. The obtained results indicate that Ca reduces the bandgap of MgGeN
₂
and makes it an attractive material for photovoltaic applications.