Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects

Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects

Photovoltaic properties of solar cells based on fifteen organic dyes have been studied in this work. B3LYP/6-311G (d,p) methods are realized to obtain geometries and optimize the electronic properties, optical and photovoltaic parameters for some quinoxaline derivatives. The results showed that time...

Full description

Bibliographic Details
Main Authors: A. El Assyry, M. Lamsayah, I. Warad, R. Touzani, F. Bentiss, A. Zarrouk
Format: Article
Language:English
Published: Elsevier 2020-03-01
Series:Heliyon
Subjects:
Energy
Physics
Computing methodology
Theoretical computer science
Molecular physics
Particle physics
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844020304655
id doaj-f18a7e2f1c2b4d21b61080dcc9d8f84d
record_format Article
spelling doaj-f18a7e2f1c2b4d21b61080dcc9d8f84d2020-11-25T02:07:07ZengElsevierHeliyon2405-84402020-03-0163e03620Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effectsA. El Assyry0M. Lamsayah1I. Warad2R. Touzani3F. Bentiss4A. Zarrouk5Laboratory of Polymer Physics and Critical Phenomena, University Hassan II, Department of Physics, Faculty of Sciences Ben M'Sik, Casablanca, Morocco; Laboratory of Optoelectronic, Physical Chemistry of Materials and Environment, Department of Physics, Faculty of Sciences, Ibn Tofail University, PB.133, 1400, Kenitra, Morocco; Corresponding author.Laboratory of Applied Chemistry and Environment, LCAE, Faculty of Sciences, Mohammed First University, B.P. 717, 60 000, Oujda, MoroccoDepartment of Chemistry and Earth Sciences, PO Box 2713, Qatar University, Doha, QatarLaboratory of Applied Chemistry and Environment, LCAE, Faculty of Sciences, Mohammed First University, B.P. 717, 60 000, Oujda, MoroccoLaboratoire de Catalyse et de Corrosion des Matériaux (LCCM), Faculté des Sciences, Université Chouaib Doukkali, BP 20, 24000, El Jadida, MoroccoLaboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University, Av. Ibn Battouta, P.O. Box 1014, Agdal-Rabat, Morocco; Corresponding author.Photovoltaic properties of solar cells based on fifteen organic dyes have been studied in this work. B3LYP/6-311G (d,p) methods are realized to obtain geometries and optimize the electronic properties, optical and photovoltaic parameters for some quinoxaline derivatives. The results showed that time dependent DFT investigations using the CAM-B3LYP method with the polarized split-valence 6-311G (d,p) basis sets and the polarizable continuum model PCM model were sensibly able to predict the excitation energies, the spectroscopy of the compounds. HOMO and LUMO energy levels of these molecules can make a positive impact on the process of electron injection and dye regeneration. Gaps energy ΔEg, short-circuit current density Jsc, light-harvesting efficiency LHE, injection driving force ΔGinject, total reorganization energy λtotal and open-circuit photovoltage Voc enable qualitative predictions about the reactivity of these dyes.http://www.sciencedirect.com/science/article/pii/S2405844020304655EnergyPhysicsComputing methodologyTheoretical computer scienceMolecular physicsParticle physics
collection DOAJ
language English
format Article
sources DOAJ
author A. El Assyry
M. Lamsayah
I. Warad
R. Touzani
F. Bentiss
A. Zarrouk
spellingShingle A. El Assyry
M. Lamsayah
I. Warad
R. Touzani
F. Bentiss
A. Zarrouk
Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
Heliyon
Energy
Physics
Computing methodology
Theoretical computer science
Molecular physics
Particle physics
author_facet A. El Assyry
M. Lamsayah
I. Warad
R. Touzani
F. Bentiss
A. Zarrouk
author_sort A. El Assyry
title Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
title_short Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
title_full Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
title_fullStr Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
title_full_unstemmed Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
title_sort theoretical investigation using dft of quinoxaline derivatives for electronic and photovoltaic effects
publisher Elsevier
series Heliyon
issn 2405-8440
publishDate 2020-03-01
description Photovoltaic properties of solar cells based on fifteen organic dyes have been studied in this work. B3LYP/6-311G (d,p) methods are realized to obtain geometries and optimize the electronic properties, optical and photovoltaic parameters for some quinoxaline derivatives. The results showed that time dependent DFT investigations using the CAM-B3LYP method with the polarized split-valence 6-311G (d,p) basis sets and the polarizable continuum model PCM model were sensibly able to predict the excitation energies, the spectroscopy of the compounds. HOMO and LUMO energy levels of these molecules can make a positive impact on the process of electron injection and dye regeneration. Gaps energy ΔEg, short-circuit current density Jsc, light-harvesting efficiency LHE, injection driving force ΔGinject, total reorganization energy λtotal and open-circuit photovoltage Voc enable qualitative predictions about the reactivity of these dyes.
topic Energy
Physics
Computing methodology
Theoretical computer science
Molecular physics
Particle physics
url http://www.sciencedirect.com/science/article/pii/S2405844020304655
work_keys_str_mv AT aelassyry theoreticalinvestigationusingdftofquinoxalinederivativesforelectronicandphotovoltaiceffects
AT mlamsayah theoreticalinvestigationusingdftofquinoxalinederivativesforelectronicandphotovoltaiceffects
AT iwarad theoreticalinvestigationusingdftofquinoxalinederivativesforelectronicandphotovoltaiceffects
AT rtouzani theoreticalinvestigationusingdftofquinoxalinederivativesforelectronicandphotovoltaiceffects
AT fbentiss theoreticalinvestigationusingdftofquinoxalinederivativesforelectronicandphotovoltaiceffects
AT azarrouk theoreticalinvestigationusingdftofquinoxalinederivativesforelectronicandphotovoltaiceffects
_version_ 1724931054343553024

Similar Items