[20a-C302-1~11] 12.5 Organic and hybrid solar cells

11:30 AM - 11:45 AM JST(2:30 AM - 2:45 AM UTC)

[20a-C302-10] Investigation of Carbon-based Materials for Perovskite Solar Cells Using First-principles Calculations and Materials Informatics

〇(M2)Keisuke Maeda¹, Ruicheng Li¹, Keisuke Kameda¹, Sergei Manzhos¹, Manabu Manabu¹ (1.Tokyo Tech)

Keywords:

Perovskite Solar Cells,Materials Informatics,Carbon

Perovskite solar cells suffer from reduced device stability due to hygroscopic dopants in hole transport materials (HTM) and metal particles from electrodes, necessitating the development of alternative materials. In this study, first-principles calculations were performed on various automatically generated polycyclic aromatic hydrocarbons (PAHs) with different sizes and structures to propose guidelines for designing excellent charge transport materials. The relationship between reorganization energy, bandgap, and molecular structure was elucidated, and new charge transport materials considering additional functional groups and the solid state were explored.