Photoinduced charge transfer from macrocyclic dyes to wurtzite surface: insight from DFT

2019 edition

Viktoriia Holovanova

Macrocyclic dyes, such as phthalocyanine, are well-known harvesting compounds for dye-sensitized solar cells (DSSC). A theoretical DFT approach was used to study the effect of orientation of the molecules with respect to the wurtzite surface, as well as the role of surface defects, on the dye-semiconductor charge transfer. It was found, that changes in the mutual conformation of the molecule and the surface can significantly affect the relative position of electronic levels, and even make the electron transfer unfavorable.