Geometry, reactivity descriptors, light harvesting efficiency, molecular radii, diffusion coefficient, and oxidation potential of RE(I)(CO) 3 Cl(TPA-2, 2'-bipyridine) in DSSC application: DFT/TDDFT study.

Autor: Tegegn DF; Department of Chemistry, College of Natural and Computational Science, Dambi Dollo University, P. O. Box. 260, Dambi Dollo, Oromia, Ethiopia. derejefedasakiya@gmail.com., Belachew HZ; Department of Chemistry, College of Natural and Computational Science, Dambi Dollo University, P. O. Box. 260, Dambi Dollo, Oromia, Ethiopia., Wirtu SF; Department of Chemistry, College of Natural and Computational Science, Dambi Dollo University, P. O. Box. 260, Dambi Dollo, Oromia, Ethiopia., Salau AO; Department of Electrical/Electronics and Computer Engineering, Afe Babalola University, Ado-Ekiti, Nigeria. ayodejisalau98@gmail.com.; Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, India. ayodejisalau98@gmail.com.
Jazyk: angličtina
Zdroj: BMC chemistry [BMC Chem] 2024 Jun 10; Vol. 18 (1), pp. 110. Date of Electronic Publication: 2024 Jun 10.
DOI: 10.1186/s13065-024-01218-y
Abstrakt: Dye-sensitized solar cells (DSSCs) are an excellent alternative solar cell technology that is cost-effective and environmentally friendly. The geometry, reactivity descriptors, light-harvesting efficiency, molecular radii, diffusion coefficient, and excited oxidation state potential of the proposed complex were investigated. The calculations in this study were performed using DFT/TDDFT method with B3LYP functional employed on the Gaussian 09 software package. The calculations were used the 6-311 +  + G(d, p) basis set for the C, H, N, O, Cl atoms and the LANL2DZ basis set for the Re atom, with the B3LYP functional.. The balance of hole and electron in this complex has increased the efficiency and lifetime of DSSCs for photovoltaic cell applications. The investigated compound shows that the addition of the TPA substituent marginally changes the geometric structures of the 2, 2'-bipyridine ligand in the T 1 state. As EDsubstituents were added to the compound, the energy gap widened and moved from E LUMO (- 2.904 eV) (substituted TPA) to E LUMO (- 3.122 eV) (unsubstituted). In the studying of solvent affects; when the polarity of the solvent decreases, red shifts appears in the lowest energy an absorption and emission band. Good light-harvesting efficiency, molecular radii, diffusion coefficient, excited state oxidation potential, emission quantum yield, and DSSC reorganization energy, the complex is well suited for use as an emitter in dye-sensitized solar cells. Among the investigated complexes mentioned in literature, the proposed complex was a suitable candidate for phosphorescent DSSC.
(© 2024. The Author(s).)
Databáze: MEDLINE
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