Theoretical study of D-A'-π-A/D-π-A'-π-A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells.

ABSTRACT: We have designed four dyes based on D-A'-π-A/D-π-A'-π-A triphenylamine and quinoline derivatives for dye-sensitized solar cells (DSSCs) and studied their optoelectronic properties as well as the effects of the introduction of alkoxy groups and thiophene group on these properties. The geometries, single point energy, charge population, electrostatic potential (ESP) distribution, dipole moments, frontier molecular orbitals (FMOs) and HOMO-LUMO energy gaps of the dyes were discussed to study the electronic properties of dyes based on density functional theory (DFT). And the absorption spectra, light harvesting efficiency (LHE), hole-electron distribution, charge transfer amount from HOMO to LUMO (Q _CT), D index, H _CT index, S _m inde

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC9053390 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature