期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1210, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.comptc.2022.113644
关键词
Chalcogen; DFT/TD-DFT; DSSC; Optoelectronics; TPA
资金
- University of Dar es Salaam [DUCE-20151]
- Marian University College
- Kenya Education Network Trust (KENET)
A series of sensitizers with D-pi-pi-A architectural framework have been fine-tuned through the variation of heteroatoms in the pi-spacers. The geometrical and electronic properties were investigated, and it was found that chalcogen heteroatoms improved absorption. The binding energies of sensitizers on the dye-TiO2 interface were stable.
A series of sensitizers with D-pi-pi-A architectural framework have been fine-tuned through a variation of het-eroatoms (NH, O, Se, and Te) in the pi-spacers. Cyanoacrylic acid and hydantoin were used as the acceptor groups. The geometrical and electronic properties were investigated through density functional theory (DFT) and time-dependent DFT (TD-DFT) , respectively. To determine stable dye-TiO2 configuration, the binding energies are reported. The driving force of charge injection and dye regeneration range between 0.00 to -0.77 eV and -0.133 to -1.60 eV, respectively, suggesting spontaneous processes. Chalcogen heteroatoms (S, Se, and Te) improved absorption within the visible and NIR regions. The binding energies of dye on (TiO2)(6) cluster range between -8.32 to -9.62 eV and -7.77 to-8.98 eV for cyanoacrylic acid and hydantoin dyes, respectively. The findings suggest that the inclusion Se and Te heteroatoms may boost the performance of DSSCs when compared to parent materials containing S.
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