DFT and TD-DFT study of new D-π-A dyes for Grätzel solar cell

Abstract

The dye-sensitized solar cells (DSSC) have recently provoked an important interest from researchers in photovoltaic area, for their promising performance, low cost and easy process of fabrication. In this context, a series of new organic dyes containing 2-cyanocrylic anchoring group and thienylen-phenylene electron-donating units linked via different moieties X were investigated and used as photosensitizers. However, we use a theoretical model based on density functional theory (DFT) and time dependent DFT methods (TD-DFT) to study the impact of physical and chemical parameters of these dyes on open-circuit photovoltage (Voc) and the short-circuit current density (Jsc). To investigate these two parameters, we have calculated the parameters that affect them. For this reason, we calculated the electronic structures (HOMO, LUMO, Eg) and the absorption properties (λmax, Etr, OS). Moreover, the light-harvesting efficiency (LHE) and injection driving force (ΔGinject) were also studied. The obtained results of these studies reveal that all dyes can be used as a potential sensitizer for TiO2 nanocrystalline solar cells due to their promising optical and electronic properties and good photovoltaic parameters.