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...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-03-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020304655 |
| _version_ | 1811292451828137984 |
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| author | A. El Assyry M. Lamsayah I. Warad R. Touzani F. Bentiss A. Zarrouk |
| author_facet | A. El Assyry M. Lamsayah I. Warad R. Touzani F. Bentiss A. Zarrouk |
| author_sort | A. El Assyry |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-04-13T04:45:36Z |
| format | Article |
| id | doaj.art-f18a7e2f1c2b4d21b61080dcc9d8f84d |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-13T04:45:36Z |
| publishDate | 2020-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-f18a7e2f1c2b4d21b61080dcc9d8f84d2022-12-22T03:01:52ZengElsevierHeliyon2405-84402020-03-0163e03620Theoretical 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 |
| 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 |
| title | 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_short | 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 |
| topic | Energy Physics Computing methodology Theoretical computer science Molecular physics Particle physics |
| url | http://www.sciencedirect.com/science/article/pii/S2405844020304655 |
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