Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell.
DFT and TD-DFT
Open circuit voltage
P2TBR
Photovoltaic materials
Photovoltaic properties
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
10 Oct 2021
10 Oct 2021
Historique:
received:
28
07
2021
accepted:
17
09
2021
entrez:
10
10
2021
pubmed:
11
10
2021
medline:
26
2
2022
Statut:
epublish
Résumé
In this theoretical study, quantum chemical analysis of five novel non-fullerene donor molecules designed from recently reported highly efficient (11.5%) donor molecule P2TBR, containing non-fused ring central thiophene-benzene-thiophene core, 2-D benzodithiophene donors, and end capped 3-methylrhodanine acceptors, has been performed to evaluate the photovoltaic parameters and their application in organic solar cells. These donor molecules consist of centrally introduced acrylonitrile acceptors in between thiophene-benzene-thiophene core of P2TBR, namely M1. Compounds M2-M5 were designed from M1 containing ZOPTAN core, through peripheral acceptor group modification by 2-methylenemalononitrile (M2), methyl 2-cyanoacrylate (M3), 2-(5,6-difluoro-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene) malononitrile (M4), and 2-(3-methyl-5-methylene-4-oxothiazolidin-2-ylidene) malononitrile (M5). DFT and TD-DFT simulations of all molecules including reference were carried out using MPW1PW91 functional in conjunction with 6-31G (d, p) basis set. Optoelectronic properties, exciton dynamics, electron density distribution pattern, and charge mobility were further analyzed by absorption spectra, TDM plots, frontier molecular orbitals (FMO) analysis, and calculation of reorganization energies, respectively. Results reveal that central addition and end capped modification of acceptors in designed molecules proved to be effective strategy to finely tune the electronic and optical characteristics. Amongst all designed molecules, M4 exhibited improved opto-electronic parameters such as highest maximum absorption (695 nm) in chloroform, least band gap (2.24 eV), lowest values of λ
Identifiants
pubmed: 34628569
doi: 10.1007/s00894-021-04922-x
pii: 10.1007/s00894-021-04922-x
doi:
Substances chimiques
Fullerenes
0
Thiophenes
0
Benzene
J64922108F
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
316Informations de copyright
© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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