[19p-PB5-1~4] 23.1 Joint Session N "Informatics"

[19p-PB5-1] Materials Search Scheme based on Materials Informatics: Application to Lead-free Perovskite Solar Cell Materials

〇(DC)Shohei Kanno¹, Yutaka Imamura¹, Masahiko Hada¹ (1.Tokyo Metropolitan Univ.)

Keywords:High-throughput material search, Perovskite solar cells, Physical property prediction

Recently, data-driven material searches have been attracted significant attentions to accelerate material development. In this study, a novel material search scheme was developed by a combination of first-principle calculations, machine learning, and variety data bases to apply to material search of novel lead-free perovskite compounds for perovskite solar cells, one of the next-generation solar cells. Through the high-throughput screening based on predictions of the physical properties, the thermochemical stability, the toxicity, and the cost, we succeeded in discovery of 19 promising novel perovskites for perovskite solar cell materials.