Multi-chalcogenides CuAg-II-IV-VI: a first-principles exploration of promising absorbing materials for solar cell applications

Abstract

Cu2ZnSnS4 quaternary chalcogenides have attracted considerable attention owing to their remarkable photoelectric properties. However, the presence of antisite defects poses a significant obstacle to the further advancement of these chalcogenides. In this study, we employed a first-principles approach to assess 540 CuAg-II-IV-VI compounds based on structural stability, band gap, effective mass, and optical properties. The objective was to identify promising candidate materials for solar absorption. As indicated by the results, CuAgZnGeSe4, CuAgBeSnSe4, CuAgBeGeSe4, CuAgZnSiTe4, and CuAgBeSiTe4 exhibit ideal band gaps ranging from 1.45 to 1.58 eV, low effective masses, and high absorption coefficients in the visible light spectrum, comparable to the benchmark material Cu2ZnSnS4. The findings of this study present novel insights for the development of highly efficient multi-chalcogenide solar cells.