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DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
BACKGROUND: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the perf...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer International Publishing
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5084391/ https://www.ncbi.nlm.nih.gov/pubmed/27843488 http://dx.doi.org/10.1186/s13065-016-0216-6 |
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author | Bourass, Mohamed Benjelloun, Adil Touimi Benzakour, Mohammed Mcharfi, Mohammed Hamidi, Mohammed Bouzzine, Si Mohamed Bouachrine, Mohammed |
author_facet | Bourass, Mohamed Benjelloun, Adil Touimi Benzakour, Mohammed Mcharfi, Mohammed Hamidi, Mohammed Bouzzine, Si Mohamed Bouachrine, Mohammed |
author_sort | Bourass, Mohamed |
collection | PubMed |
description | BACKGROUND: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, whereas the electron donor unit was varied and the influence was investigated. METHODS: The TD-DFT method, combined with a hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) in conjunction with a polarizable continuum model of salvation (PCM) together with a 6-31G(d,p) basis set, was used to predict the excitation energies, the absorption and the emission spectra of all molecules. RESULTS: The trend of the calculated HOMO–LUMO gaps nicely compares with the spectral data. In addition, the estimated values of the open-circuit photovoltage (V(oc)) for these compounds were presented in two cases/PC(60)BM and/PC(71)BM. CONCLUSION: The study of structural, electronics and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials. |
format | Online Article Text |
id | pubmed-5084391 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Springer International Publishing |
record_format | MEDLINE/PubMed |
spelling | pubmed-50843912016-11-14 DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells Bourass, Mohamed Benjelloun, Adil Touimi Benzakour, Mohammed Mcharfi, Mohammed Hamidi, Mohammed Bouzzine, Si Mohamed Bouachrine, Mohammed Chem Cent J Research Article BACKGROUND: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, whereas the electron donor unit was varied and the influence was investigated. METHODS: The TD-DFT method, combined with a hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) in conjunction with a polarizable continuum model of salvation (PCM) together with a 6-31G(d,p) basis set, was used to predict the excitation energies, the absorption and the emission spectra of all molecules. RESULTS: The trend of the calculated HOMO–LUMO gaps nicely compares with the spectral data. In addition, the estimated values of the open-circuit photovoltage (V(oc)) for these compounds were presented in two cases/PC(60)BM and/PC(71)BM. CONCLUSION: The study of structural, electronics and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials. Springer International Publishing 2016-10-27 /pmc/articles/PMC5084391/ /pubmed/27843488 http://dx.doi.org/10.1186/s13065-016-0216-6 Text en © The Author(s) 2016 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated. |
spellingShingle | Research Article Bourass, Mohamed Benjelloun, Adil Touimi Benzakour, Mohammed Mcharfi, Mohammed Hamidi, Mohammed Bouzzine, Si Mohamed Bouachrine, Mohammed DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells |
title | DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells |
title_full | DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells |
title_fullStr | DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells |
title_full_unstemmed | DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells |
title_short | DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells |
title_sort | dft and td-dft calculation of new thienopyrazine-based small molecules for organic solar cells |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5084391/ https://www.ncbi.nlm.nih.gov/pubmed/27843488 http://dx.doi.org/10.1186/s13065-016-0216-6 |
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