[20a-PB2-1~59] 12.5 Organic solar cells

[20a-PB2-12] Electronic structure calculation of the Pb-free organic-inorganic perovskite

〇(M2)Atsuko Ide¹, Kumiko Yamamoto¹, Ryou Okumura¹, Satoshi Iikubo^1,2, Shuzi Hayase^2,3 (1.Kyutech, 2.JST-MIRAI, 3.UEC)

Keywords:perovskite solar cell, first-principles calculation

Perovskite solar cell which is characterized by high photoconversion efficiency and printable fabrication has problems with stability and lead content. For lead free solar cell, relatively low photoconversion efficiency was reported in Sn-based perovskite compounds, suggesting the influence lattice defects of Sn on the electronic states. We have studied about formation energy, dielectric function and defect levels in perovskite compounds. In this study, we have examined exchange correlation functions in first-principles calculation to calculate accurate bandgaps. Furthermore, we have investigated the influence of the lattice defects on the electronic state and the dielectric function.