The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study

The ground-state structure and frontier molecular orbital of D-π-A organic dyes, CFT1A, CFT2A, and CFT1PA were theoretically investigated using density functional theory (DFT) on B3LYP functional with 6-31G(d,p) basis set. The vertical excitation energies and absorption spectra were obtained using t...

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Main Authors: Jungsuttiwong S., Yakhanthip T., Surakhot Y., Khunchalee J., Sudyoadsuk T., Promarak V., Kungwan N., Namuangruk S.
Format: Journal
Published: 2017
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/42821
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spelling th-cmuir.6653943832-428212017-09-28T06:40:09Z The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study Jungsuttiwong S. Yakhanthip T. Surakhot Y. Khunchalee J. Sudyoadsuk T. Promarak V. Kungwan N. Namuangruk S. The ground-state structure and frontier molecular orbital of D-π-A organic dyes, CFT1A, CFT2A, and CFT1PA were theoretically investigated using density functional theory (DFT) on B3LYP functional with 6-31G(d,p) basis set. The vertical excitation energies and absorption spectra were obtained using time-dependent DFT (TD-DFT). The adsorptions of these dyes on TiO 2 anatase (101) were carried out by using a 38[TiO 2 ] cluster model using Perdew-Burke-Ernzerhof functional with the double numerical basis set with polarization (DNP). The results showed that the introduction of thiophene-thiophene unit (T-T) as conjugated spacer in CFT2A could affect the performance of intramolecular charge transfer significantly due to the inter-ring torsion of T-T being decreased compared with phenylene-phenylene (P-P) spacer of CFP2A in the researhcers' previous report. It was also found that increasing the number of π-conjugated unit gradually enhanced charge separation between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of these dyes, leading to a high-efficiency photocurrent generation. The HOMO-LUMO energy gaps were calculated to be 2.51, 2.37, and 2.50 eV for CFT1A, CFT2A, and CFT1PA respectively. Moreover, the calculated adsorption energies of these dyes on TiO 2 cluster were ∼14 kcal/mol, implying that these dyes strongly bind to TiO 2 surface. Furthermore, the electronic HOMO and LUMO shapes of all dye-TiO 2 complexes exhibited injection mechanism of electron via intermolecular charge-transfer transition. © 2012 Wiley Periodicals, Inc. 2017-09-28T06:40:09Z 2017-09-28T06:40:09Z 2012-06-30 Journal 01928651 2-s2.0-84861185628 10.1002/jcc.22983 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84861185628&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/42821
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
description The ground-state structure and frontier molecular orbital of D-π-A organic dyes, CFT1A, CFT2A, and CFT1PA were theoretically investigated using density functional theory (DFT) on B3LYP functional with 6-31G(d,p) basis set. The vertical excitation energies and absorption spectra were obtained using time-dependent DFT (TD-DFT). The adsorptions of these dyes on TiO 2 anatase (101) were carried out by using a 38[TiO 2 ] cluster model using Perdew-Burke-Ernzerhof functional with the double numerical basis set with polarization (DNP). The results showed that the introduction of thiophene-thiophene unit (T-T) as conjugated spacer in CFT2A could affect the performance of intramolecular charge transfer significantly due to the inter-ring torsion of T-T being decreased compared with phenylene-phenylene (P-P) spacer of CFP2A in the researhcers' previous report. It was also found that increasing the number of π-conjugated unit gradually enhanced charge separation between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of these dyes, leading to a high-efficiency photocurrent generation. The HOMO-LUMO energy gaps were calculated to be 2.51, 2.37, and 2.50 eV for CFT1A, CFT2A, and CFT1PA respectively. Moreover, the calculated adsorption energies of these dyes on TiO 2 cluster were ∼14 kcal/mol, implying that these dyes strongly bind to TiO 2 surface. Furthermore, the electronic HOMO and LUMO shapes of all dye-TiO 2 complexes exhibited injection mechanism of electron via intermolecular charge-transfer transition. © 2012 Wiley Periodicals, Inc.
format Journal
author Jungsuttiwong S.
Yakhanthip T.
Surakhot Y.
Khunchalee J.
Sudyoadsuk T.
Promarak V.
Kungwan N.
Namuangruk S.
spellingShingle Jungsuttiwong S.
Yakhanthip T.
Surakhot Y.
Khunchalee J.
Sudyoadsuk T.
Promarak V.
Kungwan N.
Namuangruk S.
The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
author_facet Jungsuttiwong S.
Yakhanthip T.
Surakhot Y.
Khunchalee J.
Sudyoadsuk T.
Promarak V.
Kungwan N.
Namuangruk S.
author_sort Jungsuttiwong S.
title The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
title_short The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
title_full The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
title_fullStr The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
title_full_unstemmed The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study
title_sort effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: density functional theory/time-dependent density functional theory study
publishDate 2017
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84861185628&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/42821
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