Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study

© The Royal Society of Chemistry 2015. We performed a theoretical investigation on a series of organic dyes incorporating an anthracene moiety between a carbazole donor group and a cyanoacrylic acid acceptor, in which a triple bond (TB)-modified moiety acts as a π-conjugated linker. Density function...

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Main Authors: Tarsang R., Promarak V., Sudyoadsuk T., Namuangruk S., Kungwan N., Khongpracha P., Jungsuttiwong S.
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Published: Royal Society of Chemistry 2015
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spelling th-cmuir.6653943832-389622015-06-16T07:54:42Z Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study Tarsang R. Promarak V. Sudyoadsuk T. Namuangruk S. Kungwan N. Khongpracha P. Jungsuttiwong S. Chemistry (all) Chemical Engineering (all) © The Royal Society of Chemistry 2015. We performed a theoretical investigation on a series of organic dyes incorporating an anthracene moiety between a carbazole donor group and a cyanoacrylic acid acceptor, in which a triple bond (TB)-modified moiety acts as a π-conjugated linker. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were applied to understand the electronic, photophysical, and electron injection properties of the dyes. We found that optimized anthracene structures lay almost perpendicular to the plane of the adjacent substituents. The introduction of a modified TB moiety significantly decreases the dihedral angle and results in a planar structure, which extends the length of the π-conjugated system to provide a broader absorption spectrum, the An4 dye exhibited the greatest red shift of the maximum absorption wavelength. Introduction of a TB moiety into the dye structure facilitates electron transfer from the donor and acceptor. The TB-modified dye structure has a significant effect on electron injection from the dye sensitizer to the TiO<inf>2</inf> surface. Our results demonstrate that use of computational design can to help the experimentalist for looking out for future developments to identify TB-modified anthracene sensitizers for highly efficient solar cells. 2015-06-16T07:54:42Z 2015-06-16T07:54:42Z 2015-01-01 Article 20462069 2-s2.0-84929497399 10.1039/c5ra04408a http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84929497399&origin=inward http://cmuir.cmu.ac.th/handle/6653943832/38962 Royal Society of Chemistry
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemistry (all)
Chemical Engineering (all)
spellingShingle Chemistry (all)
Chemical Engineering (all)
Tarsang R.
Promarak V.
Sudyoadsuk T.
Namuangruk S.
Kungwan N.
Khongpracha P.
Jungsuttiwong S.
Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study
description © The Royal Society of Chemistry 2015. We performed a theoretical investigation on a series of organic dyes incorporating an anthracene moiety between a carbazole donor group and a cyanoacrylic acid acceptor, in which a triple bond (TB)-modified moiety acts as a π-conjugated linker. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were applied to understand the electronic, photophysical, and electron injection properties of the dyes. We found that optimized anthracene structures lay almost perpendicular to the plane of the adjacent substituents. The introduction of a modified TB moiety significantly decreases the dihedral angle and results in a planar structure, which extends the length of the π-conjugated system to provide a broader absorption spectrum, the An4 dye exhibited the greatest red shift of the maximum absorption wavelength. Introduction of a TB moiety into the dye structure facilitates electron transfer from the donor and acceptor. The TB-modified dye structure has a significant effect on electron injection from the dye sensitizer to the TiO<inf>2</inf> surface. Our results demonstrate that use of computational design can to help the experimentalist for looking out for future developments to identify TB-modified anthracene sensitizers for highly efficient solar cells.
format Article
author Tarsang R.
Promarak V.
Sudyoadsuk T.
Namuangruk S.
Kungwan N.
Khongpracha P.
Jungsuttiwong S.
author_facet Tarsang R.
Promarak V.
Sudyoadsuk T.
Namuangruk S.
Kungwan N.
Khongpracha P.
Jungsuttiwong S.
author_sort Tarsang R.
title Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study
title_short Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study
title_full Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study
title_fullStr Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study
title_full_unstemmed Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: A computational study
title_sort triple bond-modified anthracene sensitizers for dye-sensitized solar cells: a computational study
publisher Royal Society of Chemistry
publishDate 2015
url http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84929497399&origin=inward
http://cmuir.cmu.ac.th/handle/6653943832/38962
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