Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells.

Amines Anthracenes Calcium Compounds Methylene Chloride
Hole transport materials (HTM) Perovskite solar cells Small donor molecules TD-DFT

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: 25 01 2023
revised: 16 03 2023
accepted: 27 03 2023
medline: 22 5 2023
pubmed: 24 4 2023
entrez: 23 04 2023
Statut: ppublish

Résumé

This study focuses on the creation of 5 small donor molecules (A102W1-A102W5) by substituting the one-sided methoxy group of model (A102R) with different thiophene bridged acceptor moieties. B3LYP/6-31**G (d,p) model has been employed for computational analysis. The best miscibility was found for A102W3 in dichloromethane (DCM) solvent, where its λ

Identifiants

DOI: 10.1016/j.jmgm.2023.108464 PMID: 37087884
pubmed: 37087884
pii: S1093-3263(23)00062-1
doi: 10.1016/j.jmgm.2023.108464
pii:
doi:

Substances chimiques

perovskite 12194-71-7
anthracene EH46A1TLD7
Amines 0
Anthracenes 0
Calcium Compounds 0
Methylene Chloride 588X2YUY0A

Types de publication

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

Langues

eng

Sous-ensembles de citation

IM

Pagination

108464

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

Alvina Rasool (A)

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

Muhammad Ans (M)

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

Lamia Abu El Maati (LA)

Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia. Electronic address: lmahmed@pnu.edu.sa.

Shaimaa A M Abdelmohsen (SAM)

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

Badriah M Alotaibi (BM)

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

Javed Iqbal (J)

Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan; Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.

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Classifications MeSH

questionsmedicales.fr › Composés chimiques organiques › Amines › Designing of anthracene-arylamine hole...
questionsmedicales.fr › Composés polycycliques › Hydrocarbures aromatiques polycycliques › Anthracènes › Designing of anthracene-arylamine hole...
questionsmedicales.fr › Produits chimiques inorganiques › Composés du calcium › Designing of anthracene-arylamine hole...
questionsmedicales.fr › Composés chimiques organiques › Hydrocarbures › Hydrocarbures halogénés › Hydrocarbures chlorés › Dichloro-méthane › Designing of anthracene-arylamine hole...