Еlectronic and Optical Aspects of New Еngineered Organic Dyes for Dye‐Sensitized Solar Cells: TD‐DFT Computational Study

In this paper, we design and analyze a new family of organic dyes for application in dye‐sensitized solar cells (DSSCs). In particular, we performed a computational examination on novel engineered dyes incorporating triethylamine as the electron‐donating group, a conjugated hexyloxy‐substituted benzene‐PQ bridge, and various electron‐accepting units. The computational study was carried out using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT). Consequently, we investigate various key features, including frontier molecular orbitals (FMOs), global reactivity descriptors, density of states (DOS), molecular electrostatic potential (MЕP), charge transport and transfer proprieties, and optical and photovoltaic characteristics. Therefore, all developed dyes demonstrate high electron transport efficiency in comparison to hole transport, strong optical features, and good electron‐donating and accepting capabilities. In order to assess interfacial charge transfer, dye adsorption on the (TiO 2 ) 8 cluster was also investigated. The results indicate efficient charge injection between the dye molecules and the TiO 2 surface. In general, computational findings provide excellent proof to test experimentally these dyes because they are anticipated to greatly enhance DSSC performance.