Methoxy triphenylamine hexaazatrinaphthylene based small molecules as donor material for photovoltaic applications.

Amines Density Functional Theory Electronics Electrons

Journal

Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237

Informations de publication

Date de publication:
07 2023
Historique:
received: 23 11 2022
revised: 20 02 2023
accepted: 05 04 2023
medline: 22 5 2023
pubmed: 21 4 2023
entrez: 20 04 2023
Statut: ppublish

Résumé

Organic solar cells (OSCs) are capturing huge interest because of their numerous benefits, which include transparency, flexibility, and solution processability. In current project, five new donor molecules (J1-J5) were designed by employing the strategy of end capped alteration of the acceptor moieties on the two sides of the reference molecule. The Methoxy Triphenylamine hexaazatrinaphthylene (MeO-TPA-HATNA) have been used as a reference molecule in this study. DFT and TD-DFT methods employing B3LYP/6-31G (d, p) functional has been applied to perform different analysis. Geometrical, and opto-electronic features of all tailored chromophores were investigated, and comparison was made with the reference J. Among all tailored molecules, J5 shows highest λ

Identifiants

DOI: 10.1016/j.jmgm.2023.108486 PMID: 37080003
pubmed: 37080003
pii: S1093-3263(23)00084-0
doi: 10.1016/j.jmgm.2023.108486
pii:
doi:

Substances chimiques

hexaazatrinaphthylene 0
Amines 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

108486

Informations de copyright

Copyright © 2023 Elsevier Inc. All rights reserved.

Déclaration de conflit d'intérêts

Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Auteurs

Shehla Gul (S)

Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.

Muhammad Ans (M)

Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: ansbhatti24@gmail.com.

Shaimaa A M Abdelmohsen (SAM)

Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.

Meznah M Alanazi (MM)

Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.

Ismail Hossain (I)

School of Natural Sciences and Mathematics, Ural Federal University, Yekaterinburg, 620000, Russia.

Javed Iqbal (J)

Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: Javed.Iqbal@uaf.edu.pk.

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Classifications MeSH

questionsmedicales.fr › Composés chimiques organiques › Amines › Methoxy triphenylamine hexaazatrinaphthylene...
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Théorie de la fonctionnelle de la densité › Methoxy triphenylamine hexaazatrinaphthylene...
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Électronique › Methoxy triphenylamine hexaazatrinaphthylene...
questionsmedicales.fr › Phénomènes physiques › Phénomènes magnétiques › Phénomènes électromagnétiques › Électrons › Methoxy triphenylamine hexaazatrinaphthylene...