Theoretical investigation of anthanthrene-based dyes in dye‐sensitized solar cell applications: Effect of nature of alkyl-substitutions and number of anchoring groups

In dye-sensitized solar cells (DSSCs), the dye material plays a crucial role in determining the amount of electrical current obtained, which is the primary outcome of the cell. Therefore, it is crucial to explain the performance of a dye at a molecular level. This work investigates using density functional theory and time-dependent density (DFT and TD-DFT, respectively) four experimentally tested anthanthrene-based dyes abbreviated as D1 to D4. The four dyes differ in their alkyl-substitutions (nonane or 3-ethylheptane) and the number of anchoring groups (one/two cyanoacrylic acid/s). To study the effect of these two structural features, the work involves the calculations of the geometrical structures, electronic and optical properties of isolated forms. In addition, the adsorption behaviour of these dyes on TiO2 clusters was explained. Properties such as the adsorption energies, and electro-optical properties were calculated and discussed.