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The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation
The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D(1)-D(2)-π-linker-π-(A)(2) architecture has been investigated using density functional theory (DFT) and time-dep...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9965092/ https://www.ncbi.nlm.nih.gov/pubmed/36837251 http://dx.doi.org/10.3390/ma16041611 |
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author | Bouzzine, Si Mohamed Abdelaaziz, Alioui Hamidi, Mohamed Al-Zahrani, Fatimah A. M. Zayed, Mohie E. M. El-Shishtawy, Reda M. |
author_facet | Bouzzine, Si Mohamed Abdelaaziz, Alioui Hamidi, Mohamed Al-Zahrani, Fatimah A. M. Zayed, Mohie E. M. El-Shishtawy, Reda M. |
author_sort | Bouzzine, Si Mohamed |
collection | PubMed |
description | The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D(1)-D(2)-π-linker-π-(A)(2) architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduce the energy gap. The absorption undergoes a redshift displacement. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. Furthermore, the dye adsorption characteristics, such as the optoelectronic properties and the adsorption energies in the TiO(2) clusters, were calculated with counterpoise correction and discussed. |
format | Online Article Text |
id | pubmed-9965092 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-99650922023-02-26 The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation Bouzzine, Si Mohamed Abdelaaziz, Alioui Hamidi, Mohamed Al-Zahrani, Fatimah A. M. Zayed, Mohie E. M. El-Shishtawy, Reda M. Materials (Basel) Article The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D(1)-D(2)-π-linker-π-(A)(2) architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduce the energy gap. The absorption undergoes a redshift displacement. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. Furthermore, the dye adsorption characteristics, such as the optoelectronic properties and the adsorption energies in the TiO(2) clusters, were calculated with counterpoise correction and discussed. MDPI 2023-02-15 /pmc/articles/PMC9965092/ /pubmed/36837251 http://dx.doi.org/10.3390/ma16041611 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Bouzzine, Si Mohamed Abdelaaziz, Alioui Hamidi, Mohamed Al-Zahrani, Fatimah A. M. Zayed, Mohie E. M. El-Shishtawy, Reda M. The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation |
title | The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation |
title_full | The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation |
title_fullStr | The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation |
title_full_unstemmed | The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation |
title_short | The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation |
title_sort | impact of tpa auxiliary donor and the π-linkers on the performance of newly designed dye-sensitized solar cells: computational investigation |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9965092/ https://www.ncbi.nlm.nih.gov/pubmed/36837251 http://dx.doi.org/10.3390/ma16041611 |
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