Computational investigation on the structural, electronic and optical characteristics of earth-abundant solar absorbers Cu2BeSnX4 (X= S, Se, Te)

This study aims to examine the equilibrium Kesterite structure of Cu2BeSnS4, Cu2BeSnSe4, and Cu2BeSnTe4 by the application of density functional theory (DFT) and the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. The study demonstrates that both Cu2BeSnS4 and Cu2BeSnSe4 compounds are semiconductors with direct band gaps at the Γ point, while Cu2BeSnTe4 has an indirect band gap (Γ→X). The electronic and optical characteristics of these materials indicate their potential utility in optoelectronic, photonic, and photovoltaic applications. Furthermore, a thorough comparison has been conducted between the obtained results and other experimental and theoretical data from the same chalcogenide family. In summary, the findings offer valuable information on the possible photovoltaic uses of these compounds. © 2024 Elsevier GmbH