Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells
1
Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS) & Department of Chemistry, Korea University, Seoul 02841, Korea
2
Department of Chemistry, Chung-Ang University, Seoul 06974, Korea
*
Authors to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Nanomaterials 2019, 9(1), 119; https://doi.org/10.3390/nano9010119
Received: 18 December 2018 / Revised: 9 January 2019 / Accepted: 14 January 2019 / Published: 18 January 2019
(This article belongs to the Special Issue Computational Materials Design for Renewable Energy Applications)
A series of donor–π-conjugated spacer–acceptor (D–π–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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Keywords:
Dye-sensitized solar cell (DSSC); time-dependent density functional theory (TDDFT); donor–π-conjugated spacer–acceptor (D–π–A) azobenzene-based dyes; intramolecular charge transfer
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MDPI and ACS Style
Rashid, M.A.M.; Hayati, D.; Kwak, K.; Hong, J. Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells. Nanomaterials 2019, 9, 119.
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