Alternative materials for perovskite solar cells from materials informatics

Perovskite solar cells based on lead-halide perovskites have attracted significant attention as prime candidates for next-generation solar cells because of their high-power conversion efficiency. To avoid the toxicity of lead-based perovskites, alternatives such as tin-halide perovskite have been investigated. However, the photovoltaic performance of these alternatives is relatively low, and novel perovskites with low cost, low toxicity, and high performance have not yet been discovered. In this study, to investigate whether promising alternative perovskites exist, a high-throughput material search scheme based on materials informatics was developed and performed for perovskite solar cell materials. Using this scheme, over 28 million $A{A}^{\ensuremath{'}}B{B}^{\ensuremath{'}}{X}_{3}{X}_{3}^{\ensuremath{'}}$ double-perovskite-like compositions were screened. Among the 24 most promising candidates identified, 5 were well-known organic-inorganic tin-halide perovskites and 17 were sodium-, potassium-, and ammonium-based tin-halide perovskites. Interestingly, two transition-metal-based perovskites were also identified as promising solar cell materials. The pioneering material search scheme reported is expected to find use in the identification of practically feasible materials for a number of real-world applications.