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- Title
Theoretical insights into metal-free oligothiophene-centered dye with A–D–A framework via end group modification for DSSCs.
- Authors
Fareed, Ghulam; Hussain, Riaz; Haider, Muhammad Durair Sajjad; Kanwal, Noureen; Hussain, Ajaz; Imran, Muhammad; Ayub, Khurshid; Assiri, Mohammed A.
- Abstract
Researchers have closely inspected the progress in solar cell technology over the past few decades, driven by the increasing demand for renewable energy sources like solar power. In this study, the experimentally synthesized dye was employed as a reference molecule, with an acceptor–donor–acceptor (A–D–A) framework. Within this molecule, the cyanoacrylic acid group served as the anchoring acceptor moiety, while the electron donor moiety was oligothiophene. To enhance the optoelectronic and photovoltaic properties, we envisioned the development of five novel dyes to be used in the dye-sensitized solar cells, designated as UM1–UM5. These molecules were distinguished from the reference (R) by modifying the acceptor moiety. Various quantum analyses were investigated, including reorganization energies, absorption maxima, binding and excitation energies, transition density matrices (TDM), fill factor, LHE, Voc, dipole moments, and density of states (DOS). Our approach involved utilizing the DFT method along with the functional and basis set i.e., B3LYP and 6-311G (d,p) respectively, for comprehensive evaluation. The results unveiled that UM2, featuring the thioxothiazolidine group in its acceptor moiety, exhibited the most significant redshift in absorption (624 nm) compared to the other fabricated dyes. UM2 resulted in the lowest energy bandgap (2.30 eV), smallest excitation energy (1.98 eV), highest oscillator strength (2.16), improved electron and hole mobilities, and highest light harvesting efficiency (0.993), establishing it as the most suitable choice among the designed dyes. Additionally, adsorption of the R and UM1–UM5 on (TiO2)9 anatase surface and FMO analysis of these complexes confirmed effective electron injection from anchoring dyes to the semiconductor layer. These enhancements ultimately promise higher conversion efficiency in dye-sensitized SCs.
- Subjects
DYE-sensitized solar cells; RENEWABLE energy sources; ELECTRON donor-acceptor complexes; SOLAR technology; TRIPHENYLAMINE; SOLAR energy; REORGANIZATION energy; THIOPHENES
- Publication
Optical & Quantum Electronics, 2024, Vol 56, Issue 6, p1
- ISSN
0306-8919
- Publication type
Article
- DOI
10.1007/s11082-024-06802-z