Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells.
Charge transfer analysis
Density functional theory
Molecular electrostatic potential
Open circuit voltages
Optical properties
Transition density matrix
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
13 Jul 2019
13 Jul 2019
Historique:
received:
12
11
2018
accepted:
26
06
2019
entrez:
15
7
2019
pubmed:
16
7
2019
medline:
16
7
2019
Statut:
epublish
Résumé
Three acceptor-donor-acceptor (A-D-A)-type small donor molecules (M1, M2 and M3) were evaluated for optoelectronic properties through density functional theory calculations. These designed molecules consist of a dithieno [2,3-b:3,2-d] thiophene (DTT) donor group linked with 2-(3-methyl-4-oxothiazolidin-2-ylidine)malononitrile acceptor through three different bridge groups. The effect of the donor and three different bridge spacer groups on the designed molecules for opto-electronic properties was evaluated in comparison with the reference molecule R. The reorganization energies of the designed donor molecules suggest very good charge mobility property. The lower value of hole mobility (λ
Identifiants
pubmed: 31302798
doi: 10.1007/s00894-019-4108-2
pii: 10.1007/s00894-019-4108-2
doi:
Types de publication
Journal Article
Langues
eng
Pagination
222Références
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