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....
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-08-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.907556/full |
| _version_ | 1811315620957913088 |
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| author | José David Quezada-Borja Luz María Rodríguez-Valdez Juan Pedro Palomares-Báez Marco Antonio Chávez-Rojo Linda-Lucila Landeros-Martinez Mayra Cristina Martínez-Ceniceros Gabriel Rojas-George Isui Abril García-Montoya Nora Aydeé Sánchez-Bojorge |
| author_facet | José David Quezada-Borja Luz María Rodríguez-Valdez Juan Pedro Palomares-Báez Marco Antonio Chávez-Rojo Linda-Lucila Landeros-Martinez Mayra Cristina Martínez-Ceniceros Gabriel Rojas-George Isui Abril García-Montoya Nora Aydeé Sánchez-Bojorge |
| author_sort | José David Quezada-Borja |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-04-13T11:34:33Z |
| format | Article |
| id | doaj.art-de5e41ddbc09422e8b24e61035183441 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-13T11:34:33Z |
| publishDate | 2022-08-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-de5e41ddbc09422e8b24e610351834412022-12-22T02:48:30ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-08-011010.3389/fchem.2022.907556907556Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical studyJosé David Quezada-Borja0Luz María Rodríguez-Valdez1Juan Pedro Palomares-Báez2Marco Antonio Chávez-Rojo3Linda-Lucila Landeros-Martinez4Mayra Cristina Martínez-Ceniceros5Gabriel Rojas-George6Isui Abril García-Montoya7Nora Aydeé Sánchez-Bojorge8Facultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario, Chihuahua, MéxicoFacultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario, Chihuahua, MéxicoFacultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario, Chihuahua, MéxicoFacultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario, Chihuahua, MéxicoFacultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario, Chihuahua, MéxicoFacultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario, Chihuahua, MéxicoCONACYT Research Fellow, Centro de Investigación en Materiales Avanzados (CIMAV), S.C., Miguel de Cervantes, Complejo Industrial Chihuahua, Chihuahua, MéxicoDepartamento de Ciencias Químico-Biológicas, Instituto de Ciencias Biomédicas, Universidad Autónoma de Ciudad Juárez, Ciudad Juarez, Chihuahua, MéxicoFacultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario, Chihuahua, MéxicoNew 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.https://www.frontiersin.org/articles/10.3389/fchem.2022.907556/fulltriphenylamine (TPA)DFT-density functional theorytheoretical chemical reactivityhole transport material (HTM)electronic properties |
| spellingShingle | José David Quezada-Borja Luz María Rodríguez-Valdez Juan Pedro Palomares-Báez Marco Antonio Chávez-Rojo Linda-Lucila Landeros-Martinez Mayra Cristina Martínez-Ceniceros Gabriel Rojas-George Isui Abril García-Montoya Nora Aydeé Sánchez-Bojorge Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study Frontiers in Chemistry triphenylamine (TPA) DFT-density functional theory theoretical chemical reactivity hole transport material (HTM) electronic properties |
| 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 | triphenylamine (TPA) DFT-density functional theory theoretical chemical reactivity hole transport material (HTM) electronic properties |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.907556/full |
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