Theoretical Study of Heteroleptic Dual Electron Acceptors for Dye-Sensitized Solar Cells Based on A-D-A Organic Dyes

Abstract

In this study, we investigated the effect of heteroleptic dual electron acceptor in dual donor based dyes for the dye-sensitized solar cells (DSSCs). Dye1 and dye2 were designed with a cyanoacrylic acid and an indolinum carboxyl acid as electron acceptors on each side of a triphenylamine (TPA). These dyes were compared to the reference well-known dye with single electron acceptor (D5 and JYL-SQ6). The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were used to estimate the photovoltaic properties of the dyes. For these dye sensitizers, heteroleptic dual electron acceptor, both cyanoacrylic and indolinum moieties, could be fully used for the photovoltaic properties of dye1 and dye2. Considering overall properties, it is expected that dye2 with dual electron acceptor and with energy antenna moiety would show highest performance of the dyes in conversion efficiency for DSSCs.