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a Nano-optoelectronics Research Laboratory, Department of Physics, University of Agriculture Faisalabad, 38040, Pakistan
b Institute of Micro-Nano Optoelectronics, Optical Engineering, Shenzhen
University. China
c Department of Mechanical Engineering, College of Engineering, Taif University, Taif 21944, Kingdom of Saudi Arabia
d Department of Physics, Faculty of Science and Mathematics, Universiti
Pendidikan Sultan Idris, 35900 Tanjung Malim, Perak, MALAYSIA
Journal of Ovonic Research 2025, 21(1),61-74; https://doi.org/10.15251/JOR.2025.211.61
The proposed dyes demonstrated characteristics conducive to achieving high-power conversion efficiency (PCE) in dye-sensitized solar cells (DSSCs). Novel azo dyes diverse anchoring groups, including carboxylic acid, carboxylic diacid, biscarbodithiolic acid, phosphonic acid, and sulfonic acid, were examined to assess their impact on electronic and optical properties within DSSCs. A computational investigation was conducted to design and evaluate charge transfer mechanisms using azo-pyrrole-based dyes for DSSCs performed with the Gaussians 09 and employing TD-DFT techniques with functions like B3LYP and a 6-31G (d, p) basis set to analyze ground and excited state characteristics.
Enhanced charge transfer was observed due to improved molecular properties within DSSCs. The analysis encompassed electronic and optical properties, UV-Vis absorption spectra, light harvesting efficiency, and hardness to elucidate the effects of various anchoring groups. Carboxylic acid-based dyes exhibited broad absorption spectra, the longest maximum wavelength, and the highest light harvesting efficiency, indicating proficient electron injection capabilities.
