A comprehensive DFT/TDDFT investigation into the influence of electron acceptors on the photophysical properties of ullazine-based D-π-A-π-A photosensitizers.

ABSTRACT: The type of electron acceptor group has a significant effect on the photovoltaic properties of solar cell sensitizers. In this study, on the basis of previous studies of the π1- and π2-linked groups of D-π1-A1-π2-A2-type sensitizers, the photoelectric properties of Ullazine-Based photosensitizing dyes were further optimized by adjusting the electron-absorbing groups at the A1 and A2 positions. DFT and TDDFT calculations revealed that substituting the A1 position with a BTD moiety led to a substantial increase in the light absorption capacity of the dye. Furthermore, the incorporation of a CSSH moiety at the A2 position resulted in a significant redshift of the absorption spectrum and a notable increase in the light trapping efficiency. Moreover, TDM analysis indicates that HOMO→LUMO is the

SUBMITTER: Huang J 

PROVIDER: S-EPMC11760367 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature