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

Content Provider	Europe PMC
Author	Babu, Numbury Surendra
Copyright Year	2021
Abstract	ABSTRACTDensity 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.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC8583853&blobtype=pdf
Page Count	13
ISSN	1385772X
Journal	Designed Monomers and Polymers [Des Monomers Polym]
Volume Number	24
DOI	10.1080/15685551.2021.1997178
PubMed Central reference number	PMC8583853
Issue Number	1
PubMed reference number	34776758
e-ISSN	15685551
Language	English
Publisher	Taylor & Francis
Publisher Date	2021-11-08
Access Restriction	Open
Rights License	This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. © 2021 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
Subject Keyword	3 6-carbazole D-A-D monomers DFT/TD-DFT method electronic properties optoelectronic properties
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry Chemical Engineering Polymers and Plastics