[10a-Z09-1~9] 23.1 Joint Session N "Informatics"

[10a-Z09-7] Prediction and synthesis of Pb-free inorganic perovskite

〇(D)Masami Sako^1,2, Mahito Chiba², Yasuo Nobuaki¹, Watanabe Kazuki², Takimoto Hiroto², Hitosugi Taro¹, Sekijima Masakazu¹ (1.Tokyo Institute of Technology, 2.LG Japan lab)

Keywords:perovskite LED, VASP, Machine learning

In this study, the hundreds of inorganic perovskite compounds have been computationally constructed and their electronic states have been calculated with ab initio calculations. VASP software was used for the ab initio calculation with hybrid functional HSE06. A database of accurate bandgap calculations for hundreds of compounds was constructed. The prediction model was created using machine learning methods. Interesting compounds were selected by the model. They were synthesized and compared with the prediction results.