Theoretical Investigation on Flavones and Isoflavones-Added Triphenylamine-Based Sensitizers for DSSC Application.

Twelve novel dye molecules developed from D-π-A-based triphenylamine (TPA) dyes were studied to evaluate their suitability for dye-sensitized solar cells (DSSC), using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The effects of flavone and isoflavone on triphenylamine-based dyes were studied. B3LYP and CAM-B3LYP density functionals combined with 6-311G(d,p) basis set were chosen for optimization and TDDFT respectively. Optimization geometry, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy level, and absorption spectrum were calculated. The electron injection force and light-harvesting efficiency were calculated. We have found HOMO, LUMO energy levels, and electronic absorption spectrum suitable for DSSC application. Based on theoretical calculations, the usefulness of flavones and isoflavones-added triphenylamine dye molecules for DSSC application is examined. [ABSTRACT FROM AUTHOR]