DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)

A series of six coumarin based dye derivatives were investigated and their geometry and optoelectronic properties elucidated for suitability in dye-sensitized solar cells (DSSCs) using TD-DFT/B3LYP with 6-31G basis set. D-π-A schemes were developed by attaching various donors and acceptors to coumar...

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Autores principales:	Said A.H. Vuai, Mwanahadia Salum Khalfan, Numbury Surendra Babu
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Coumarin dye Donor Acceptor DFT method and photovoltaic properties DSSCs Science (General) Q1-390 Social sciences (General) H1-99
Acceso en línea:	https://doaj.org/article/c081d42eab5643dc8f09d57563853011
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spelling	oai:doaj.org-article:c081d42eab5643dc8f09d575638530112021-12-02T05:02:44ZDFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)2405-844010.1016/j.heliyon.2021.e08339https://doaj.org/article/c081d42eab5643dc8f09d575638530112021-11-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2405844021024427https://doaj.org/toc/2405-8440A series of six coumarin based dye derivatives were investigated and their geometry and optoelectronic properties elucidated for suitability in dye-sensitized solar cells (DSSCs) using TD-DFT/B3LYP with 6-31G basis set. D-π-A schemes were developed by attaching various donors and acceptors to coumarin dye (CM) to calculate changes in their photovoltaic properties. D2-CM-A2 and D4-CM-A4 showed less dihedral angle because of the low steric effect between donor and connector. The D1-CM-A1 and D2-CM-A2 results of intramolecular charge transfer were higher because of low bond length and a strong group of electron donors. The results revealed that LUMO energies of D1-CM-A1, D2-CM-A2, D3-CM-A3 and D4-CM-A4 were higher than the conduction band edge of TiO2 electrode (−4.0 eV) suggesting that these dyes will inject the electrons into the conduction band of the semiconductor. In addition, the light harvest efficiency (LHE), open-circuit voltage (VOC) and band energy gap (Eg) values are calculated in the gas phase, as well as in the solvent phase. This study shows that D1-CM-D1 and D2-CM-A2 derivatives have better properties for application in the DSSCs.Said A.H. VuaiMwanahadia Salum KhalfanNumbury Surendra BabuElsevierarticleCoumarin dyeDonorAcceptorDFT method and photovoltaic propertiesDSSCsScience (General)Q1-390Social sciences (General)H1-99ENHeliyon, Vol 7, Iss 11, Pp e08339- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Coumarin dye Donor Acceptor DFT method and photovoltaic properties DSSCs Science (General) Q1-390 Social sciences (General) H1-99
spellingShingle	Coumarin dye Donor Acceptor DFT method and photovoltaic properties DSSCs Science (General) Q1-390 Social sciences (General) H1-99 Said A.H. Vuai Mwanahadia Salum Khalfan Numbury Surendra Babu DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
description	A series of six coumarin based dye derivatives were investigated and their geometry and optoelectronic properties elucidated for suitability in dye-sensitized solar cells (DSSCs) using TD-DFT/B3LYP with 6-31G basis set. D-π-A schemes were developed by attaching various donors and acceptors to coumarin dye (CM) to calculate changes in their photovoltaic properties. D2-CM-A2 and D4-CM-A4 showed less dihedral angle because of the low steric effect between donor and connector. The D1-CM-A1 and D2-CM-A2 results of intramolecular charge transfer were higher because of low bond length and a strong group of electron donors. The results revealed that LUMO energies of D1-CM-A1, D2-CM-A2, D3-CM-A3 and D4-CM-A4 were higher than the conduction band edge of TiO2 electrode (−4.0 eV) suggesting that these dyes will inject the electrons into the conduction band of the semiconductor. In addition, the light harvest efficiency (LHE), open-circuit voltage (VOC) and band energy gap (Eg) values are calculated in the gas phase, as well as in the solvent phase. This study shows that D1-CM-D1 and D2-CM-A2 derivatives have better properties for application in the DSSCs.
format	article
author	Said A.H. Vuai Mwanahadia Salum Khalfan Numbury Surendra Babu
author_facet	Said A.H. Vuai Mwanahadia Salum Khalfan Numbury Surendra Babu
author_sort	Said A.H. Vuai
title	DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
title_short	DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
title_full	DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
title_fullStr	DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
title_full_unstemmed	DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
title_sort	dft and td-dft studies for optoelectronic properties of coumarin based donor-π-acceptor (d-π-a) dyes: applications in dye-sensitized solar cells (dsscs)
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/c081d42eab5643dc8f09d57563853011
work_keys_str_mv	AT saidahvuai dftandtddftstudiesforoptoelectronicpropertiesofcoumarinbaseddonorpacceptordpadyesapplicationsindyesensitizedsolarcellsdsscs AT mwanahadiasalumkhalfan dftandtddftstudiesforoptoelectronicpropertiesofcoumarinbaseddonorpacceptordpadyesapplicationsindyesensitizedsolarcellsdsscs AT numburysurendrababu dftandtddftstudiesforoptoelectronicpropertiesofcoumarinbaseddonorpacceptordpadyesapplicationsindyesensitizedsolarcellsdsscs
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DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)

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