Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials
Ionic liquid cations (ILCs) have been utilized in hybrid organic-inorganic perovskites (HOIPs) to enhance their photoluminescence performance. However, the high number of possible cations and anions needed to form ILCs makes the experimental measurement time and cost consuming. Computational methods...
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ftdoajarticles:oai:doaj.org/article:5eff3ddc4da94343b4ff3b712bbb7103 2023-05-15T17:53:48+02:00 Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials Yuly Kusumawati Athar L. Ivansyah Badrut T.I. Ali Kiki A. Kurnia Aulia S. Hutama Hamzah Fansuri 2022-03-01T00:00:00Z https://doi.org/10.1016/j.heliyon.2022.e09121 https://doaj.org/article/5eff3ddc4da94343b4ff3b712bbb7103 EN eng Elsevier http://www.sciencedirect.com/science/article/pii/S2405844022004091 https://doaj.org/toc/2405-8440 2405-8440 doi:10.1016/j.heliyon.2022.e09121 https://doaj.org/article/5eff3ddc4da94343b4ff3b712bbb7103 Heliyon, Vol 8, Iss 3, Pp e09121- (2022) Ionic liquid Fluoeresence Phosphoresence TDDFT DFT Science (General) Q1-390 Social sciences (General) H1-99 article 2022 ftdoajarticles https://doi.org/10.1016/j.heliyon.2022.e09121 2022-12-30T22:59:22Z Ionic liquid cations (ILCs) have been utilized in hybrid organic-inorganic perovskites (HOIPs) to enhance their photoluminescence performance. However, the high number of possible cations and anions needed to form ILCs makes the experimental measurement time and cost consuming. Computational methods that could assist the selection of ILCs for this task-specific application are highly desirable. Therefore, in this work, the photophysical properties of various ILCs, including linear aliphatic, five-membered, and six-membered cyclic aliphatic, and aromatic ILCs, were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Fluorescence and phosphorescence were analyzed using excited state dynamics (ESD) modules on ORCA at the B3LYP/def2TZVP level theory. All the investigated cations show fluorescence spectra either the UV or visible range. The cations with long-chain branches show fluorescence spectra in the visible range. Five membered rings show the phosphorescence spectra in the visible range, while the six-membered rings show the phosphorescence spectra in the near-infrared range. Article in Journal/Newspaper Orca Directory of Open Access Journals: DOAJ Articles Heliyon 8 3 e09121 |
institution |
Open Polar |
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Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
ftdoajarticles |
language |
English |
topic |
Ionic liquid Fluoeresence Phosphoresence TDDFT DFT Science (General) Q1-390 Social sciences (General) H1-99 |
spellingShingle |
Ionic liquid Fluoeresence Phosphoresence TDDFT DFT Science (General) Q1-390 Social sciences (General) H1-99 Yuly Kusumawati Athar L. Ivansyah Badrut T.I. Ali Kiki A. Kurnia Aulia S. Hutama Hamzah Fansuri Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
topic_facet |
Ionic liquid Fluoeresence Phosphoresence TDDFT DFT Science (General) Q1-390 Social sciences (General) H1-99 |
description |
Ionic liquid cations (ILCs) have been utilized in hybrid organic-inorganic perovskites (HOIPs) to enhance their photoluminescence performance. However, the high number of possible cations and anions needed to form ILCs makes the experimental measurement time and cost consuming. Computational methods that could assist the selection of ILCs for this task-specific application are highly desirable. Therefore, in this work, the photophysical properties of various ILCs, including linear aliphatic, five-membered, and six-membered cyclic aliphatic, and aromatic ILCs, were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Fluorescence and phosphorescence were analyzed using excited state dynamics (ESD) modules on ORCA at the B3LYP/def2TZVP level theory. All the investigated cations show fluorescence spectra either the UV or visible range. The cations with long-chain branches show fluorescence spectra in the visible range. Five membered rings show the phosphorescence spectra in the visible range, while the six-membered rings show the phosphorescence spectra in the near-infrared range. |
format |
Article in Journal/Newspaper |
author |
Yuly Kusumawati Athar L. Ivansyah Badrut T.I. Ali Kiki A. Kurnia Aulia S. Hutama Hamzah Fansuri |
author_facet |
Yuly Kusumawati Athar L. Ivansyah Badrut T.I. Ali Kiki A. Kurnia Aulia S. Hutama Hamzah Fansuri |
author_sort |
Yuly Kusumawati |
title |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_short |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_full |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_fullStr |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_full_unstemmed |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_sort |
photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
publisher |
Elsevier |
publishDate |
2022 |
url |
https://doi.org/10.1016/j.heliyon.2022.e09121 https://doaj.org/article/5eff3ddc4da94343b4ff3b712bbb7103 |
genre |
Orca |
genre_facet |
Orca |
op_source |
Heliyon, Vol 8, Iss 3, Pp e09121- (2022) |
op_relation |
http://www.sciencedirect.com/science/article/pii/S2405844022004091 https://doaj.org/toc/2405-8440 2405-8440 doi:10.1016/j.heliyon.2022.e09121 https://doaj.org/article/5eff3ddc4da94343b4ff3b712bbb7103 |
op_doi |
https://doi.org/10.1016/j.heliyon.2022.e09121 |
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Heliyon |
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8 |
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e09121 |
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