Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach

Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor–donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6–311 G basis set. To...

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Autor principal:	Numbury Surendra Babu
Formato:	article
Lenguaje:	EN
Publicado:	Taylor & Francis Group 2021
Materias:	3 6-carbazole d-a-d monomers dft/td-dft method electronic properties optoelectronic properties Polymers and polymer manufacture TP1080-1185
Acceso en línea:	https://doaj.org/article/01c2302a80864aea8f695cd9a965cbb8
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spelling	oai:doaj.org-article:01c2302a80864aea8f695cd9a965cbb82021-11-11T14:23:41ZDonor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach1385-772X1568-555110.1080/15685551.2021.1997178https://doaj.org/article/01c2302a80864aea8f695cd9a965cbb82021-01-01T00:00:00Zhttp://dx.doi.org/10.1080/15685551.2021.1997178https://doaj.org/toc/1385-772Xhttps://doaj.org/toc/1568-5551Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor–donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6–311 G basis set. To create nine D-A-D monomers for this investigation, nine (9) distinct acceptors were inserted at the C3 and C6 positions of carbazole. The impact of various electron-donor groups on structural, electrical, and optoelectronic properties is investigated. Our technique for developing novel donor monomers provides a theoretical framework for further optimizing the photovoltaic device’s electrical, optical, and efficiency features. The HOMO and LUMO energies, bandgap, excited state, exciton binding energy, open-circuit voltage (VOC) and absorption spectra were calculated. Our findings indicate that CB-TDP-CB and CB-SDP-CB monomers have an appropriate electronic structure for polymer solar cells.Numbury Surendra BabuTaylor & Francis Grouparticle36-carbazoled-a-d monomersdft/td-dft methodelectronic propertiesoptoelectronic propertiesPolymers and polymer manufactureTP1080-1185ENDesigned Monomers and Polymers, Vol 24, Iss 1, Pp 330-342 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	3 6-carbazole d-a-d monomers dft/td-dft method electronic properties optoelectronic properties Polymers and polymer manufacture TP1080-1185
spellingShingle	3 6-carbazole d-a-d monomers dft/td-dft method electronic properties optoelectronic properties Polymers and polymer manufacture TP1080-1185 Numbury Surendra Babu Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
description	Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor–donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6–311 G basis set. To create nine D-A-D monomers for this investigation, nine (9) distinct acceptors were inserted at the C3 and C6 positions of carbazole. The impact of various electron-donor groups on structural, electrical, and optoelectronic properties is investigated. Our technique for developing novel donor monomers provides a theoretical framework for further optimizing the photovoltaic device’s electrical, optical, and efficiency features. The HOMO and LUMO energies, bandgap, excited state, exciton binding energy, open-circuit voltage (VOC) and absorption spectra were calculated. Our findings indicate that CB-TDP-CB and CB-SDP-CB monomers have an appropriate electronic structure for polymer solar cells.
format	article
author	Numbury Surendra Babu
author_facet	Numbury Surendra Babu
author_sort	Numbury Surendra Babu
title	Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
title_short	Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
title_full	Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
title_fullStr	Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
title_full_unstemmed	Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
title_sort	donor−acceptor−donor (d-a-d) structural monomers as donor materials in polymer solar cells: a dft/tddft approach
publisher	Taylor & Francis Group
publishDate	2021
url	https://doaj.org/article/01c2302a80864aea8f695cd9a965cbb8
work_keys_str_mv	AT numburysurendrababu donoracceptordonordadstructuralmonomersasdonormaterialsinpolymersolarcellsadfttddftapproach
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Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach

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