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

Simple item page
dc.contributor.authorBabu, N. S.
dc.date.accessioned2023-05-23T08:06:38Z
dc.date.available2023-05-23T08:06:38Z
dc.date.issued2022
dc.descriptionFull text article. Also available at https://doi.org/10.1002/open.202100273en_US
dc.description.abstractThe 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 (Eg) of the monomers decreasing in the following order D1<D2<D3<D4<D5<D6<D7<D9<D8. Furthermore, open-circuit voltage (VOC) estimates for monomers with [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) acceptor. The VOC 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.en_US
dc.identifier.citationBabu, N. S. (2022). 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. ChemistryOpen, 11(2), e202100273.en_US
dc.identifier.otherURL: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/open.202100273
dc.identifier.otherDOI: https://doi.org/10.1002/open.202100273
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3824
dc.language.isoenen_US
dc.publisherWileyen_US
dc.subjectDonor-Acceptor-Donoren_US
dc.subjectD-A-Den_US
dc.subjectBulk heterojunctionen_US
dc.subjectOrganic solar cellsen_US
dc.subjectPolymer Solar Cellsen_US
dc.subject2,7-Carbazoleen_US
dc.titleStudies 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 methodsen_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Babu - Studies of New 2 7‐Carbazole CB Based Donor‐Acceptor‐Donor D‐A‐D Monomers as Possible.pdf
Size:
2.27 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles