[11p-Z11-1~14] 12.5 Organic solar cells

[11p-Z11-10] Effect of A site cations on Sn vacancy in Sn perovskite

〇Satoshi Iikubo¹, Taichi Okumura¹, Ryo Okumura¹, Shuzi Hayase² (1.Kyutech, 2.UEC)

Keywords:perovskite solar cell, first-principles calculation

Defects in Sn perovskites are considered to be the cause of the low photoelectric conversion efficiency. In this study, we investigated the effect of A-site ions on Sn vacancy in Sn perovskites using first-principles calculations. Comparing the anti-bonding of MASnI₃, FASnI₃, and EASnI₃, it was observed that the Sn-I anti-bonding component is the largest in FASnI₃, and that is the smallest in EASnI₃. The result that the anti-bonding property is weakened in the case of EASnI₃, which is the largest in the organic molecules, is considered to work toward the stabilization of the structure, and seems to agree with the experimental result.