[5p-PA3-1~46] 12.5 Organic solar cells

[5p-PA3-37] Theoretical analysis on electronic properties of halogen passivated quantum dots

〇(M1)Reo Murata¹, Imamura Yutaka¹, Hada Masahiko¹ (1.Tokyo Metropolitan Univ.)

Keywords:quantum dot, halogen ligands, density functional theory

In this research, we theoretically examined quantum dots passivated with halogens. PbS was adopted as a quantum dot model. Passivated models in which sulfur atoms on a surface from the PbS quantum dot were replaced with halogens (Cl, Br, I) were constructed. By using density functional theory (B3LYP), we could calculate absorption spectra and electron transfer integrals, which are consistent with the experiment.