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Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study
New organic molecules containing five different compounds, commonly called p-linkers, located between the triphenylamine units, were theoretically designed and analyzed in order to be proposed as new hole transport materials (HTMs) in perovskite solar cells, in total ten new molecules were analyzed....
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9389019/ https://www.ncbi.nlm.nih.gov/pubmed/35991614 http://dx.doi.org/10.3389/fchem.2022.907556 |
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author | Quezada-Borja, José David Rodríguez-Valdez, Luz María Palomares-Báez, Juan Pedro Chávez-Rojo, Marco Antonio Landeros-Martinez, Linda-Lucila Martínez-Ceniceros, Mayra Cristina Rojas-George, Gabriel García-Montoya, Isui Abril Sánchez-Bojorge, Nora Aydeé |
author_facet | Quezada-Borja, José David Rodríguez-Valdez, Luz María Palomares-Báez, Juan Pedro Chávez-Rojo, Marco Antonio Landeros-Martinez, Linda-Lucila Martínez-Ceniceros, Mayra Cristina Rojas-George, Gabriel García-Montoya, Isui Abril Sánchez-Bojorge, Nora Aydeé |
author_sort | Quezada-Borja, José David |
collection | PubMed |
description | New organic molecules containing five different compounds, commonly called p-linkers, located between the triphenylamine units, were theoretically designed and analyzed in order to be proposed as new hole transport materials (HTMs) in perovskite solar cells, in total ten new molecules were analyzed. The electronic, optical and hole transport properties were determined, similarly, the relationship of these properties with their molecular structure was also investigated by Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) calculations. Eight of the ten analyzed compounds exhibited the main absorption band out of the visible region; therefore these compounds did not present an overlap with the absorption spectra of the typical methylammonium lead iodide (MAPI) hybrid-perovskite. The results showed that the Highest occupied molecular orbital (HOMO) levels of the compounds are higher than the perovskite HOMO level, and in some cases these are even higher than the Spiro-OMeTAD HOMO. The calculated electronic couplings and the reorganization energy values provided useful information in order to determine if the systems were hole or electron transport materials. |
format | Online Article Text |
id | pubmed-9389019 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-93890192022-08-20 Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study Quezada-Borja, José David Rodríguez-Valdez, Luz María Palomares-Báez, Juan Pedro Chávez-Rojo, Marco Antonio Landeros-Martinez, Linda-Lucila Martínez-Ceniceros, Mayra Cristina Rojas-George, Gabriel García-Montoya, Isui Abril Sánchez-Bojorge, Nora Aydeé Front Chem Chemistry New organic molecules containing five different compounds, commonly called p-linkers, located between the triphenylamine units, were theoretically designed and analyzed in order to be proposed as new hole transport materials (HTMs) in perovskite solar cells, in total ten new molecules were analyzed. The electronic, optical and hole transport properties were determined, similarly, the relationship of these properties with their molecular structure was also investigated by Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) calculations. Eight of the ten analyzed compounds exhibited the main absorption band out of the visible region; therefore these compounds did not present an overlap with the absorption spectra of the typical methylammonium lead iodide (MAPI) hybrid-perovskite. The results showed that the Highest occupied molecular orbital (HOMO) levels of the compounds are higher than the perovskite HOMO level, and in some cases these are even higher than the Spiro-OMeTAD HOMO. The calculated electronic couplings and the reorganization energy values provided useful information in order to determine if the systems were hole or electron transport materials. Frontiers Media S.A. 2022-08-05 /pmc/articles/PMC9389019/ /pubmed/35991614 http://dx.doi.org/10.3389/fchem.2022.907556 Text en Copyright © 2022 Quezada-Borja, Rodríguez-Valdez, Palomares-Báez, Chávez-Rojo, Landeros-Martinez, Martínez-Ceniceros, Rojas-George, García-Montoya and Sánchez-Bojorge. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Chemistry Quezada-Borja, José David Rodríguez-Valdez, Luz María Palomares-Báez, Juan Pedro Chávez-Rojo, Marco Antonio Landeros-Martinez, Linda-Lucila Martínez-Ceniceros, Mayra Cristina Rojas-George, Gabriel García-Montoya, Isui Abril Sánchez-Bojorge, Nora Aydeé Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study |
title | Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study |
title_full | Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study |
title_fullStr | Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study |
title_full_unstemmed | Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study |
title_short | Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study |
title_sort | design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. a theoretical study |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9389019/ https://www.ncbi.nlm.nih.gov/pubmed/35991614 http://dx.doi.org/10.3389/fchem.2022.907556 |
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