Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells.
Density functional theory
Organic solar cells
Perovskite solar cells
Two-Dimensional
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
22 Apr 2023
22 Apr 2023
Historique:
received:
19
12
2022
accepted:
13
04
2023
medline:
22
4
2023
pubmed:
22
4
2023
entrez:
21
04
2023
Statut:
epublish
Résumé
For the advancement in fields of organic and perovskite solar cells, various techniques of structural alterations are being employed on previously reported chromophores. This way, molecules with all the properties desired for better performance of solar cells can be achieved. In this regard, theoretical modeling of chromophores has gained quite an interest due to its ability to save time, resources, and money. Herein, five new Y-shaped donor materials were theoretically engineered by adding electron-withdrawing acceptors on reported 2DP molecule. The results explored that, in comparison to 2DP, the produced molecules showed red shift in the absorption peaks, smaller bandgaps and binding energies, lower excitation potential, and greater dipole moment and were also highly reactive. When paired with PC Precisely, a DFT and TD-DFT analysis on 2DP and all of the proposed molecules was conducted, using the functional MPW1PW91 at 6-31G (d,p) basis set to examine their optoelectronic aspects; additionally, the solvent state computations were studied with a TD-SCF simulation. For all these simulations, Gaussian 09 and GaussView 5.0 were employed. Moreover, the Origin 6.0 software, Multiwfn 3.8 software, and PyMOlyze 1.1 software were utilized for the visual depiction of the graphs of absorption, TDM, and DOS, respectively, of the studied molecules. A number of crucial aspects such as FMOs, bandgaps, light-harvesting efficiency, electrostatic potential, dipole moment, ionization potential, open-circuit voltage, fill factor, binding energy, interaction coefficient, chemical hardness-softness, and electrophilicity index were also investigated for the studied molecules.
Identifiants
pubmed: 37085627
doi: 10.1007/s00894-023-05556-x
pii: 10.1007/s00894-023-05556-x
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
152Informations de copyright
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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