Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach.
BT-ClC
Fill factor
Organic solar cells
Photovoltaic properties
Theoretical method
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
12 Jul 2022
12 Jul 2022
Historique:
received:
01
03
2022
accepted:
04
07
2022
entrez:
13
7
2022
pubmed:
14
7
2022
medline:
15
7
2022
Statut:
epublish
Résumé
With the aim of utilizing structural modeling techniques to design efficient organic solar cells, a quantum chemical density functional theory (DFT) and its time-dependent DFT (TD-DFT) study have been carried out for the examination of the photovoltaic properties of four BT-ClC-based novel non-fullerene acceptor (NFA) molecules. The designed entities (BT1-BT4) have an A-π-D-π-A configuration with seven fused ring-based BDT central core and newly substituted peripheral acceptor moieties. The optical parameters (absorption maxima, light-harvesting efficiency, first excitation energies, and dipole moments), electronic properties (frontier molecular orbitals, density of states, and molecular electrostatic potential), and charge transfer characteristics (open-circuit voltage, transition density matrix, and fill factor) of the investigated molecules were evaluated using the selected B3LYP/6-31G (d,p) level of theory. The systematic computational analysis reveals that under the influence of terminal acceptor groups, there is an augmentation in the absorption range, and reduction in the band gap values. The electron withdrawing effect of acceptor moieties is evident from the electronic density distribution on the HOMO-LUMO orbitals, along with the density of state (DOS) graphs. Transition density matrix (TDM) analyses reveal consistent charge transfer in the newly devised entities. Reorganization energies computed for electron and hole are significantly lower than the reference, making the transfer of charge carriers efficient. Open-circuit voltage (V
Identifiants
pubmed: 35821346
doi: 10.1007/s00894-022-05217-5
pii: 10.1007/s00894-022-05217-5
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
218Informations de copyright
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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