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Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds
Organic compounds have been employed in developing new green energy solutions with good cost-efficiency compromise, such as photovoltaics. The light-harvesting process in these applications is a crucial feature that still needs improvements. Here, we studied natural dyes to propose an alternative fo...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000294/ https://www.ncbi.nlm.nih.gov/pubmed/35408535 http://dx.doi.org/10.3390/molecules27072138 |
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author | Lima, Igo Tôrres da Silva Crispim, Josiel de Sá Neto, Olimpio Pereira de Sousa Júnior, Rafael Timóteo Ribeiro Júnior, Luiz Antônio da Silva Filho, Demétrio Antonio |
author_facet | Lima, Igo Tôrres da Silva Crispim, Josiel de Sá Neto, Olimpio Pereira de Sousa Júnior, Rafael Timóteo Ribeiro Júnior, Luiz Antônio da Silva Filho, Demétrio Antonio |
author_sort | Lima, Igo Tôrres |
collection | PubMed |
description | Organic compounds have been employed in developing new green energy solutions with good cost-efficiency compromise, such as photovoltaics. The light-harvesting process in these applications is a crucial feature that still needs improvements. Here, we studied natural dyes to propose an alternative for enhancing the light-harvesting capability of photovoltaics. We performed density functional theory calculations to investigate the electronic and optical properties of the four natural dyes found in achiote seeds (Bixa orellana L.). Different DFT functionals, and basis sets, were used to calculate the electronic and optical properties of the bixin, norbixin, and their trans-isomers (molecules present in Bixa orellana L.). We observed that the planarity of the molecules and their similar extension for the conjugation pathways provide substantially delocalized wavefunctions of the frontier orbitals and similar values for their energies. Our findings also revealed a strong absorption peak in the blue region and an absorption band over the visible spectrum. These results indicate that Bixa orellana L. molecules can be good candidates for improving light-harvesting in photovoltaics. |
format | Online Article Text |
id | pubmed-9000294 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-90002942022-04-12 Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds Lima, Igo Tôrres da Silva Crispim, Josiel de Sá Neto, Olimpio Pereira de Sousa Júnior, Rafael Timóteo Ribeiro Júnior, Luiz Antônio da Silva Filho, Demétrio Antonio Molecules Article Organic compounds have been employed in developing new green energy solutions with good cost-efficiency compromise, such as photovoltaics. The light-harvesting process in these applications is a crucial feature that still needs improvements. Here, we studied natural dyes to propose an alternative for enhancing the light-harvesting capability of photovoltaics. We performed density functional theory calculations to investigate the electronic and optical properties of the four natural dyes found in achiote seeds (Bixa orellana L.). Different DFT functionals, and basis sets, were used to calculate the electronic and optical properties of the bixin, norbixin, and their trans-isomers (molecules present in Bixa orellana L.). We observed that the planarity of the molecules and their similar extension for the conjugation pathways provide substantially delocalized wavefunctions of the frontier orbitals and similar values for their energies. Our findings also revealed a strong absorption peak in the blue region and an absorption band over the visible spectrum. These results indicate that Bixa orellana L. molecules can be good candidates for improving light-harvesting in photovoltaics. MDPI 2022-03-25 /pmc/articles/PMC9000294/ /pubmed/35408535 http://dx.doi.org/10.3390/molecules27072138 Text en © 2022 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 Lima, Igo Tôrres da Silva Crispim, Josiel de Sá Neto, Olimpio Pereira de Sousa Júnior, Rafael Timóteo Ribeiro Júnior, Luiz Antônio da Silva Filho, Demétrio Antonio Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds |
title | Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds |
title_full | Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds |
title_fullStr | Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds |
title_full_unstemmed | Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds |
title_short | Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds |
title_sort | organic electronics from nature: computational investigation of the electronic and optical properties of the isomers of bixin and norbixin present in the achiote seeds |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000294/ https://www.ncbi.nlm.nih.gov/pubmed/35408535 http://dx.doi.org/10.3390/molecules27072138 |
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