[8a-A501-1~10] 12.5 Organic solar cells

[8a-A501-3] Theoretical study on the structures of novel organic-inorganic hybrid perovskites

YUYA ISOGAI¹, JYUNYA TAKAHASHI¹, 〇HIROMITSU TAKABA¹ (1.Kogakuin Univ.)

Keywords:organic-inorganic hybrid, density functional theory, electronic structure

Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure and electronic structure of novel type perovskite materials. We focused on the substituion of X or B sites of MAPbI₃ (MA = CH₃NH₃⁺). Our calculation results indicate that a substitution of X position ions by CN induces wide band gap and providing a relatively stabel structure.