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Nanomaterials
Volume 9
Issue 1
10.3390/nano9010119
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Article

Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells

by
Md Al Mamunur Rashid
1,†,
Dini Hayati
2,†,
Kyungwon Kwak
1,* and
Jongin Hong
2,*
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)
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Abstract

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. View Full-Text
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 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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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. https://doi.org/10.3390/nano9010119

AMA Style

Rashid MAM, 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(1):119. https://doi.org/10.3390/nano9010119

Chicago/Turabian Style

Rashid, Md Al Mamunur, Dini Hayati, Kyungwon Kwak, and Jongin Hong. 2019. "Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells" Nanomaterials 9, no. 1: 119. https://doi.org/10.3390/nano9010119

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