Effect of Various Auxiliary Acceptors on the Optical and Photovoltaic Properties of a D-A'-π-A Sensitizing Dye. DFT and TD-DFT Study

The introduction should be simple and easy to understand. Our theoretical study aims to modulate the electronic and photovoltaic properties of a sensitizing dye developed by Marder's team [1] having a D-A'-π-A configuration [1]. To achieve this goal, we examined the effect of various auxiliary acceptors "A'" on the spectroscopic and photovoltaic properties of the reference dye [1]. Computational tools based on density functional theory "DFT" and its time dependent variant "TD-DFT" were implemented to determine the optoelectronic and photovoltaic characteristics of the series of sensitizing dyes considered in this study. The optoelectronic and photovoltaic properties including absorption spectra, energy levels (HOMO and LUMO), light harvesting efficiency (LHE), electronic injection driving force (ΔGinj), dye regeneration energy (ΔGreg), and open circuit voltage VOC were determined theoretically to identify the right sensitizer dyes for photovoltaic use.