Improving the efficiency of organic solar cells using non-fullerene acceptor for molecular engineering of IDT-based chromophores
Journal of Photochemistry and Photobiology A: Chemistry, vol.462, 2025 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 462
- Publication Date: 2025
- Doi Number: 10.1016/j.jphotochem.2024.116185
- Journal Name: Journal of Photochemistry and Photobiology A: Chemistry
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Chemical Abstracts Core, Chimica, Compendex
- Keywords: DFT, IDT, Non-fullerene materials, Organic solar cell, Photovoltaic
- Open Archive Collection: Article
- Azerbaijan State University of Economics (UNEC) Affiliated: No
Abstract
This study aims to improve the performance of non-fullerene solar cells by utilizing the indacenodithiophene (IDT) molecule via density functional theory (DFT). This was achieved by designing three novel molecules, which were generated by introducing diverse notable acceptor fragments into the IDT molecule, and spacer moieties were incorporated between the donor core and the newly substituted acceptor groups. In this investigation, a comprehensive analysis was conducted on various photovoltaic properties that could influence the efficiency of organic chromophores. These properties include bandgap, oscillator strength, dipole moment, binding energy, light-harvesting efficiency, and other relevant factors. A1 and A2 configurations in dichloromethane solvent demonstrated remarkably distinctive attributes inclusive of the most diminutive bandgap energies, 5.60 eV for A1 and 5.45 eV for A2, respectively. Additionally, the compounds exhibited the most considerable absorption wavelengths, with A1 possessing a peak at 401 nm and A2 at 418 nm. Furthermore, the analysis of their dipole moments revealed substantial magnitudes, with A1 exhibiting a dipole moment of 4.42 D, and A2 at 2.31 D. Additional analyses, such as density of states and transition density matrix evaluations, were conducted to validate the findings regarding the optoelectronic properties, which further affirmed the computational results. These results strongly indicate the potential of the newly proposed molecules for advancing the development of enhanced organic solar cells (OSCs).