High-Throughput Computational Screening of Ternary Metal Sulfides with Enhanced Photovoltaic Properties through Flexible Compositional Optimization

Ternary metal sulfides exhibit promising photovoltaic properties and tunable compositions, making them attractive for solar cell applications. In this study, an advanced high-throughput screening strategy is proposed to identify novel ternary metal sulfides with enhanced performance. Unlike conventional approaches relying on fixed stoichiometries, this method maintains fixed element types while enabling flexible adjustment of atomic proportions, thereby exploring a broader compositional space. Density functional theory (DFT) calculations are integrated with structure prediction and ion substitution techniques to efficiently evaluate material properties. A six-step screening process is employed to assess structural stability, electronic band gaps, optical absorption, and defect tolerance. As a result, 22 thermodynamically stable candidate materials are identified, exhibiting favorable optoelectronic characteristics. These findings provide a systematic approach for accelerating the discovery of high-performance ternary sulfides and offer a set of promising candidates for potential applications in photovoltaics and related fields.