Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells
- Authors
- Rashid, Md Al Mamunur; Hayati, Dini; Kwak, Kyungwon; Hong, Jongin
- Issue Date
- 1월-2019
- Publisher
- MDPI
- Keywords
- Dye-sensitized solar cell (DSSC); time-dependent density functional theory (TDDFT); donor-pi-conjugated spacer-acceptor (D-pi-A) azobenzene-based dyes; intramolecular charge transfer
- Citation
- NANOMATERIALS, v.9, no.1
- Indexed
- SCIE
SCOPUS
- Journal Title
- NANOMATERIALS
- Volume
- 9
- Number
- 1
- URI
- https://scholar.korea.ac.kr/handle/2021.sw.korea/68472
- DOI
- 10.3390/nano9010119
- ISSN
- 2079-4991
- Abstract
- A series of donor-pi-conjugated spacer-acceptor (D-pi-A) organic dyes featuring an azobenzene spacer were designed as chromic dyes and investigated computationally. The electron-donating strength was modified by introducing electron-donating units to the donor side. In particular, the trans-cis isomerization of the azobenzene-based dyes and its effect on the optical and electronic properties were further scrutinized. In both trans and cis conformers, a gradual increase in electron-donating strength promoted the natural charge separation between donor and acceptor moieties, thereby allowing the absorption of a longer wavelength of visible light. Importantly, the conformational change of the azobenzene bridge resulted in different absorption spectra and light-harvesting properties. The azobenzene-based dyes will open up a new research path for chromic dye-sensitized solar cells.
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Collections - College of Science > Department of Chemistry > 1. Journal Articles
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