Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell

In this paper, four carbazole-based D-D-π-A organic dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported. A series of these organic dyes containing identical donor and acceptor group but different π-system. The effect of replacing of thiophene by phenyl thiophene as π-system on the physical pr...

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Main Authors: Jungsuttiwong S., Tarsang R., Pansay S., Yakhantip T., Promarak V., Sudyoadsuk T., Kaewin T., Saengsuwan S., Namuangrak S.
Format: Article
Language:English
Published: 2014
Online Access:http://www.scopus.com/inward/record.url?eid=2-s2.0-79959616144&partnerID=40&md5=d9838f45cc84503787189bb5b2d3abe7
http://cmuir.cmu.ac.th/handle/6653943832/6571
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-65712014-08-30T03:24:21Z Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell Jungsuttiwong S. Tarsang R. Pansay S. Yakhantip T. Promarak V. Sudyoadsuk T. Kaewin T. Saengsuwan S. Namuangrak S. In this paper, four carbazole-based D-D-π-A organic dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported. A series of these organic dyes containing identical donor and acceptor group but different π-system. The effect of replacing of thiophene by phenyl thiophene as π-system on the physical properties has been focused. The structural, energetic properties and absorption spectra were theoretically investigated by means of Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). The results show that nonplanar conformation due to steric hindrance in donor part (cabazolecarbazole unit) of dye molecule can prevent unfavorable dye aggregation. By means of the TD-DFT method, the absorption spectra were calculated by B3LYP and BHandHLYP to study the affect of hybrid functional on the excitation energy (Eg). The results revealed the increasing of thiophene units not only resulted in decreasing of Eg, but also found the shifting of absorption spectra to higher wavelength. TD-DFT/BHandHLYP calculated results are more strongly agreed with the experimental data than B3LYP functions. Furthermore, the adsorptions of CCT2A and CCT3A on the TiO2 anatase (101) surface were carried out by mean of the chemical periodic calculation. The result exhibit the strong adsorption energy. The calculated results provide our new organic dyes can be effectively used as dye for Dye Sensitized Solar Cell (DSC). 2014-08-30T03:24:21Z 2014-08-30T03:24:21Z 2011 Article 2010376X http://www.scopus.com/inward/record.url?eid=2-s2.0-79959616144&partnerID=40&md5=d9838f45cc84503787189bb5b2d3abe7 http://cmuir.cmu.ac.th/handle/6653943832/6571 English
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
language English
description In this paper, four carbazole-based D-D-π-A organic dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported. A series of these organic dyes containing identical donor and acceptor group but different π-system. The effect of replacing of thiophene by phenyl thiophene as π-system on the physical properties has been focused. The structural, energetic properties and absorption spectra were theoretically investigated by means of Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). The results show that nonplanar conformation due to steric hindrance in donor part (cabazolecarbazole unit) of dye molecule can prevent unfavorable dye aggregation. By means of the TD-DFT method, the absorption spectra were calculated by B3LYP and BHandHLYP to study the affect of hybrid functional on the excitation energy (Eg). The results revealed the increasing of thiophene units not only resulted in decreasing of Eg, but also found the shifting of absorption spectra to higher wavelength. TD-DFT/BHandHLYP calculated results are more strongly agreed with the experimental data than B3LYP functions. Furthermore, the adsorptions of CCT2A and CCT3A on the TiO2 anatase (101) surface were carried out by mean of the chemical periodic calculation. The result exhibit the strong adsorption energy. The calculated results provide our new organic dyes can be effectively used as dye for Dye Sensitized Solar Cell (DSC).
format Article
author Jungsuttiwong S.
Tarsang R.
Pansay S.
Yakhantip T.
Promarak V.
Sudyoadsuk T.
Kaewin T.
Saengsuwan S.
Namuangrak S.
spellingShingle Jungsuttiwong S.
Tarsang R.
Pansay S.
Yakhantip T.
Promarak V.
Sudyoadsuk T.
Kaewin T.
Saengsuwan S.
Namuangrak S.
Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell
author_facet Jungsuttiwong S.
Tarsang R.
Pansay S.
Yakhantip T.
Promarak V.
Sudyoadsuk T.
Kaewin T.
Saengsuwan S.
Namuangrak S.
author_sort Jungsuttiwong S.
title Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell
title_short Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell
title_full Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell
title_fullStr Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell
title_full_unstemmed Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell
title_sort theoretical investigation of carbazole-based d-d-π-a organic dyes for efficient dye-sensitized solar cell
publishDate 2014
url http://www.scopus.com/inward/record.url?eid=2-s2.0-79959616144&partnerID=40&md5=d9838f45cc84503787189bb5b2d3abe7
http://cmuir.cmu.ac.th/handle/6653943832/6571
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