Theoretical Study of Triphenylamine and Indoline-Based Dyes with Dual Donor and Dual Acceptor for Dye-Sensitized Solar Cells

Abstract

New triphenylamine and indoline-based dyes with dual donor and dual acceptor were designed and their electronic and optical properties were investigated by using density functional theory and time-dependent density functional theory calculations. The results showed that the homoleptic and heteroleptic dual acceptors of the dyes (C-TPA-In-C, R-TPA-In-C) intensified each absorption band between 450 and 600nm, compared to the single acceptor of the reference dye (TPA-In-C). Considering overall properties, it is expected that the R-TPA-In-C dye with dual electron acceptor would show highest performance of the dyes in conversion efficiency for dye-sensitized solar cells.