Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells

© 2016 Elsevier B.V. All rights reserved. This study investigated the effects of incorporating benzothiadiazole (BTD) on the geometrical, photophysical, and electronic properties of coumarin-based dyes. New D-A-π-A and D-π-A-π-A systems arise from the presence of a BTD substituent, and we compare th...

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Main Authors: Rattanawalee Rattanawan, Vinich Promarak, Taweesak Sudyoadsuk, Supawadee Namuangruk, Nawee Kungwan, Shuai Yuan, Siriporn Jungsuttiwong
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/55382
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spelling th-cmuir.6653943832-553822018-09-05T03:13:49Z Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells Rattanawalee Rattanawan Vinich Promarak Taweesak Sudyoadsuk Supawadee Namuangruk Nawee Kungwan Shuai Yuan Siriporn Jungsuttiwong Chemical Engineering Chemistry Physics and Astronomy © 2016 Elsevier B.V. All rights reserved. This study investigated the effects of incorporating benzothiadiazole (BTD) on the geometrical, photophysical, and electronic properties of coumarin-based dyes. New D-A-π-A and D-π-A-π-A systems arise from the presence of a BTD substituent, and we compare the properties these emergent systems to those of the pristine D-π-A system. The dyes were investigated on a theoretical basis using density functional theory (DFT) and time-dependent DFT methods. The new D-A-π -A and D-π-A-π-A structures have lower energy LUMOs and smaller energy gaps than the pristine dyes, resulting in significantly red-shifted absorption spectra. The substituted dyes may have application in improved light-harvesting ability. The delocalised ring systems present on BTD increase charge-transfer distances and provide a greater dipole moment, resulting in improvements to charge transfer properties over those of the unmodified dye. Additionally, D-π-A-π-A configuration shows efficiently electron injection from dye to TiO2. Compared with NKX-2510 reference dye, the absorption spectra of NCTBTA on TiO2surface exhibits a red shift up to 123 nm indicates remarkably stronger intramolecular charge transfer (ICT) and greatly improved electron injection efficiency. Our findings provide valuable information for the design of novel organic sensitizers for highly-efficient dye-sensitized solar cells. 2018-09-05T02:55:02Z 2018-09-05T02:55:02Z 2016-05-15 Journal 10106030 2-s2.0-84963547284 10.1016/j.jphotochem.2016.02.016 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84963547284&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55382
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemical Engineering
Chemistry
Physics and Astronomy
spellingShingle Chemical Engineering
Chemistry
Physics and Astronomy
Rattanawalee Rattanawan
Vinich Promarak
Taweesak Sudyoadsuk
Supawadee Namuangruk
Nawee Kungwan
Shuai Yuan
Siriporn Jungsuttiwong
Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells
description © 2016 Elsevier B.V. All rights reserved. This study investigated the effects of incorporating benzothiadiazole (BTD) on the geometrical, photophysical, and electronic properties of coumarin-based dyes. New D-A-π-A and D-π-A-π-A systems arise from the presence of a BTD substituent, and we compare the properties these emergent systems to those of the pristine D-π-A system. The dyes were investigated on a theoretical basis using density functional theory (DFT) and time-dependent DFT methods. The new D-A-π -A and D-π-A-π-A structures have lower energy LUMOs and smaller energy gaps than the pristine dyes, resulting in significantly red-shifted absorption spectra. The substituted dyes may have application in improved light-harvesting ability. The delocalised ring systems present on BTD increase charge-transfer distances and provide a greater dipole moment, resulting in improvements to charge transfer properties over those of the unmodified dye. Additionally, D-π-A-π-A configuration shows efficiently electron injection from dye to TiO2. Compared with NKX-2510 reference dye, the absorption spectra of NCTBTA on TiO2surface exhibits a red shift up to 123 nm indicates remarkably stronger intramolecular charge transfer (ICT) and greatly improved electron injection efficiency. Our findings provide valuable information for the design of novel organic sensitizers for highly-efficient dye-sensitized solar cells.
format Journal
author Rattanawalee Rattanawan
Vinich Promarak
Taweesak Sudyoadsuk
Supawadee Namuangruk
Nawee Kungwan
Shuai Yuan
Siriporn Jungsuttiwong
author_facet Rattanawalee Rattanawan
Vinich Promarak
Taweesak Sudyoadsuk
Supawadee Namuangruk
Nawee Kungwan
Shuai Yuan
Siriporn Jungsuttiwong
author_sort Rattanawalee Rattanawan
title Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells
title_short Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells
title_full Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells
title_fullStr Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells
title_full_unstemmed Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells
title_sort theoretical design of coumarin derivatives incorporating auxiliary acceptor with d-π-a-π-a configuration for dye-sensitized solar cells
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84963547284&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/55382
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