DFT/TD-DFT Study of Donorπ-Acceptor Organic Dye models contained Triarylamine for an Efficient Dye-Sensitized Solar Cell

Abstract

A systematic theoretical study was performed for dipolar triarylamine-based Dπ-A dyes. These dyes are composed of good required features to be active for enhancing the efficiency of solar cell such as arylamine donor moieties, and an acceptor part with cyanoacetic acid, while the conjugation process is adopted by the fluorene or biphenyl linkers. The required properties both electronic and opticals were computed with DFT/TDDFT levels and 6-31G (d, p) basis set, then show the response of the efficiency. The obtained results have predicted the excitation energies, HOMO-LUMO energy levels which indicate an improvement in the two principle processes; electron injection and the regeneration of dyes. Also, the important factors in close connection with the short-circuit current density (Jsc), such as light-harvesting efficiency (LHE), the open-circuit photovoltage (Voc), total reorganization energy (λtotal) and injection driving force (ΔGinject) have been explained. As a result, the calculated data verify that the D dye can represent a potential sensitizer for solar cells, this can be rationalized by its reasonable photovoltaic parameters with other electronic and optical properties.