Pyrrole/thiophene π‐bridged two triphenylamine electron donor and substituted thiobarbituric electron acceptor for D‐π‐A‐D‐featured DSSC applications

Abstract

We designed a series of organic dyes based on two triphenylamine units (electron donors), pyrrole/thiophene (π-bridge) and N-substituted alkyl thiobarbituric acid (electron acceptors) to construct the D-π-A-D photosensitizer systems. The electronic structures and photophysical properties of the sensitizers were investigated by density functional theory (DFT) and timedependent DFT (TD-DFT). The potential use of the dyes as photosensitizers in DSSCs was explored by calculating the light harvesting efficiency (LHE), electrons driving force injection (ΔG inject ), the open-circuit photovoltage (V OC ), and surface interaction with semiconductor (TiO 2 ). From alkyl-substituted sensitizers, N-ethyl derivatives TPAA3 and TPAB3 performance for ΔG inject (À1.69 and À1.65 eV) and V OC (1.43, and 1.11 eV) was superior to the other dyes. In addition, the anchoring ability of the N-substituted alkyl derivatives was higher than the cyanoacrylic dyes.

DFT Studies on a Metal Oxide@Graphene-Decorated D−π1–π2–A Novel Multi-Junction Light-Harvesting System for Efficient Dye-Sensitized Solar Cell Applications

“…Excited-state electron transfer parameters were also computed to understand the composite’s charge transport properties. In this study, dimethylamine is used as a donor (D), − pyrrole/furan/thiophene, are used as π bridges, and cyanoacrylic acid is used as an anchoring group. − …”

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

“…Scientists are developing new ideas to overcome this complexity. Improving the active layer of OSCs' capacity to absorb light is one of the suggestions [16][17][18]. The donor material absorbs the majority of the solar energy because of these acceptors' poor capability for absorption.…”