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Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods

The new donor‐acceptor‐donor (D‐A‐D) monomers have been studied using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) methods to evaluate the optoelectronic and electronic properties for bulk heterojunction (BHJ) organic solar cells. The TD‐DFT method is combine...

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Autor principal: Babu, Numbury Surendra
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8805391/
https://www.ncbi.nlm.nih.gov/pubmed/35103407
http://dx.doi.org/10.1002/open.202100273
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author Babu, Numbury Surendra
author_facet Babu, Numbury Surendra
author_sort Babu, Numbury Surendra
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description The new donor‐acceptor‐donor (D‐A‐D) monomers have been studied using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) methods to evaluate the optoelectronic and electronic properties for bulk heterojunction (BHJ) organic solar cells. The TD‐DFT method is combined with a hybrid exchange‐correlation functional using the B3LYP method in conjunction with a polarizable continuum model (PCM) and a 6–311G basis set to predict the excitation energies and absorption spectra of all monomers. The predicted bandgap (E(g)) of the monomers decreasing in the following order D1<D2<D3<D4<D5<D6<D7<D9<D8. Furthermore, open‐circuit voltage (V(OC)) estimates for monomers with [6,6]‐phenyl‐C71‐butyric acid methyl ester (PC71BM) acceptor. The V(OC) of the studied monomers ranges from 0.976 to 1.398 eV in the gas and from 1.109 to 1.470 eV in the solvent phase with PC71BM acceptor, which is sufficient for efficient electron injection into the acceptor‘s LUMO. The results show that theoretically, a maximum energy conversion efficiency of roughly 5 % for D8 and 5.8 5 % for D7.
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spelling pubmed-88053912022-02-04 Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods Babu, Numbury Surendra ChemistryOpen Research Articles The new donor‐acceptor‐donor (D‐A‐D) monomers have been studied using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) methods to evaluate the optoelectronic and electronic properties for bulk heterojunction (BHJ) organic solar cells. The TD‐DFT method is combined with a hybrid exchange‐correlation functional using the B3LYP method in conjunction with a polarizable continuum model (PCM) and a 6–311G basis set to predict the excitation energies and absorption spectra of all monomers. The predicted bandgap (E(g)) of the monomers decreasing in the following order D1<D2<D3<D4<D5<D6<D7<D9<D8. Furthermore, open‐circuit voltage (V(OC)) estimates for monomers with [6,6]‐phenyl‐C71‐butyric acid methyl ester (PC71BM) acceptor. The V(OC) of the studied monomers ranges from 0.976 to 1.398 eV in the gas and from 1.109 to 1.470 eV in the solvent phase with PC71BM acceptor, which is sufficient for efficient electron injection into the acceptor‘s LUMO. The results show that theoretically, a maximum energy conversion efficiency of roughly 5 % for D8 and 5.8 5 % for D7. John Wiley and Sons Inc. 2022-02-01 /pmc/articles/PMC8805391/ /pubmed/35103407 http://dx.doi.org/10.1002/open.202100273 Text en © 2022 The Authors. Published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ (https://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Research Articles
Babu, Numbury Surendra
Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods
title Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods
title_full Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods
title_fullStr Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods
title_full_unstemmed Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods
title_short Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods
title_sort studies of new 2,7‐carbazole (cb) based donor‐acceptor‐donor (d‐a‐d) monomers as possible electron donors in polymer solar cells by dft and td‐dft methods
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8805391/
https://www.ncbi.nlm.nih.gov/pubmed/35103407
http://dx.doi.org/10.1002/open.202100273
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