Abstract
The energy bands and band gaps of Cu2NiXS4 (X = Sn, Ge, Si) semiconductor materials have been studied and analyzed by using quantum-chemical calculations within the DFT framework. Using different exchange-correlation functionals, the energy gaps of the studied systems were estimated and determined, and their band structure were studied in detail. Based on the results of spin-polarized and spin-orbit mBJ-calculations, bands of t2g states and direct band gaps with values of 1.32, 1.56, and 2.58 eV, were found for Cu2NiSnS4, Cu2NiGeS4, and Cu2NiSiS4, respectively, indicating the suitability of these materials as a suitable light-absorbing layer for a new generation solar cells.
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