Engineering tetrazole-anchored azo sensitizers for enhanced charge transfer and photovoltaic performance in dye-sensitized solar cells
Engineering Research Express, vol.8, no.13, 2026 (ESCI, Scopus)
- Publication Type: Article / Article
- Volume: 8 Issue: 13
- Publication Date: 2026
- Doi Number: 10.1088/2631-8695/ae7d8c
- Journal Name: Engineering Research Express
- Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
- Keywords: azo dyes, DFT/TD-DFT calculations, dye-sensitized solar cells, photovoltaic performance, tetrazole anchoring groups
- Ankara Yıldırım Beyazıt University Affiliated: Yes
Abstract
Herein, we report the design and comprehensive investigation of a series of newly synthesized tetrazole-anchored azo dyes (denoted as O1Y–O4Y) to elucidate the role of donor substituents in governing interfacial charge-transfer processes in dye-sensitized solar cells (DSSCs). Combined experimental characterization and density functional theory (DFT)/TD-DFT analyses reveal that tetrazole anchoring significantly strengthens electronic coupling with TiO2, enabling highly favorable electron injection (ΔGinject = − 1.34 to −1.39 eV) while effectively suppressing recombination. Among the series, the thioether-substituted O1Y dye delivers superior performance (Jsc = 4.59 mA cm−2, power conversion efficiencies (PCE) = 1.75%), whereas halogen-substituted analogs exhibit diminished efficiency due to unfavorable energetic alignment and increased reorganization losses. Notably, O4Y exhibits a 3.02-fold (≈202%) enhancement in PCE compared to its nitrile-anchored counterpart (O4). Unlike conventional studies focusing on donor or π-spacer modification, this work provides a direct and systematic evaluation of anchoring-group engineering, offering new mechanistic insight into how tetrazole anchoring modulates interfacial charge-transfer processes in DSSCs.