A Joint Theoretical and Experimental Study on a Tetrazole‐Anchored BODIPY‐Based Dye at the Surface of TiO2 for Dye‐Sensitized Solar Cell Applications

The performance of the created BODIPY‐based dye compound in dye‐sensitized solar cells is evaluated. The electrical and charge transport characteristics of the dye are examined using the density functional theory and time‐dependent density functional theory. By calculating E HOMO , E LUMO , λ max , E ex , light‐harvesting efficiency, reorganization energy, and the free injection energy (Δ G inj ), attributes of the dye are identified. In comparison to the performance of N719 dye (5.16%), the device performance of synthesized BODIPY dye is reported to have an efficiency of 0.34%. Electrochemical outcomes are consistent with the efficiency outcomes and have a larger charge transport resistance for BODIPY (85.9 Ω) than for N719 (6.1 Ω).