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Ab initio study on electronic and optical properties of Cu<inf>2</inf>NiGeS<inf>4</inf> for photovoltaic applications

Abstract:

In this paper, first principle calculations of Cu2NiGeS4 (CNGS) are carried out to explore the structural, electronic and optical properties of kesterite compound. Both mBJ+U and HSE potentials are used to calculate the band gap energy. The first approach gives a value of 1.78 eV and the second one a value of 1.76 eV. Our numerical simulation shows that the CNGS exhibits a remarkable high absorption coefficient of the order of 104 cm−1, leading to a promising absorber material for photovoltaic devices. Additional optical properties such as refraction index and dielectric function are also calculated in this work. Furthermore, CNGS-based solar cell simulation was performed through SCAPS software. The calculated values of short-circuit current density Jsc, open-circuit voltage Voc, Fill factor FF and power conversion efficiency show that CNGS can be a potential candidate for solar cell application.