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

Abstract

The performance of the created BODIPY based dye compound in dye‐sensitized solar cells (DSSCs) is evaluated. The electrical and charge transport characteristics of the dye are examined using the density functional theory (DFT) and time dependent density functional theory (TD‐DFT). By calculating EHOMO, ELUMO, λmax, Eex, LHE (the light‐harvesting efficiency), reorganization energy, and ΔGinj (the free injection energy), 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).This article is protected by copyright. All rights reserved.

A DFT/TD-DFT study on pyridine-anchored Schiff base molecules for DSSC applications

“…Despite being a favored option for sensitizing DSSCs, the use of ruthenium dye presents notable disadvantages, including the adverse effects of heavy metal toxicity, high costs, challenges associated with maintaining purity, and the requirement for intricate synthesis techniques. Employing alternative metal-free replacements for ruthenium complex dyes as sensitizers may offer a feasible resolution to these issues [9][10][11][12]. Ruthenium complexes represent exemplary instances of metal-containing dyes.…”