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 MgGeN2 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 Mg0.875Ca0.125GeN2. The dielectric tensor, absorption coefficient, refractive index, and reflectivity are computed for illustrating the optical properties of Mg0.875Ca0.125GeN2. The obtained results indicate that Ca reduces the bandgap of MgGeN2 and makes it an attractive material for photovoltaic applications.

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