Investigation of charge transfer and excited state nature of two isophorone dyes

The quantum chemical calculation as well as 2D and 3D real-space analysis presented in this work give some insights into the charge transfer (CT) and excited state nature of two isophorone dyes for the applications in solar cell. Calculated results well produce the absorption spectra including the peak line and strength. Excited states properties were revealed with the 2D real space analysis (transition density matrix) and 3D real space analysis (transition density and charge difference density). The real space analysis indicates that the shift of donor strength from D-1 to D-3 result in the increase of charge transfer ability and electron-hole coherence. Furthermore, CT character upon photo-excitation was further revealed with visualized real space analysis method.