Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model
Studying optical properties of organic materials is important due to the rapid development of organic light-emitting diodes, solar cells, and photon detectors. Here, for the first time, we have performed tight-binding calculations for singlet excitons, in combination with first-principles calculatio...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2021-01-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0030776 |
| _version_ | 1819059090041602048 |
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| author | Qiuyuan Chen Jiawei Chang Lin Ma Chenghan Li Liangfei Duan Xiaolin Ji Jin Zhang Wei Wu Hai Wang |
| author_facet | Qiuyuan Chen Jiawei Chang Lin Ma Chenghan Li Liangfei Duan Xiaolin Ji Jin Zhang Wei Wu Hai Wang |
| author_sort | Qiuyuan Chen |
| collection | DOAJ |
| description | Studying optical properties of organic materials is important due to the rapid development of organic light-emitting diodes, solar cells, and photon detectors. Here, for the first time, we have performed tight-binding calculations for singlet excitons, in combination with first-principles calculations of the excited states in molecular dimers, to describe the optical properties of a zinc-phthalocyanine one-dimensional molecular chain. We have included the intra-molecule and charge-transfer excitations and the coupling between them. Our calculations have successfully interpreted a body of experimental UV–visible optical spectra of transition-metal phthalocyanines. Compared with the previous ab initio calculations for a molecular dimer, the optical absorptions at the split peaks of the Q-bands can be comparable, which indicates the importance of the coupling between the intra-molecular and charge-transfer excitons. |
| first_indexed | 2024-12-21T14:05:34Z |
| format | Article |
| id | doaj.art-c64e1f82939746a4abe548c8fbbe3b7c |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-21T14:05:34Z |
| publishDate | 2021-01-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-c64e1f82939746a4abe548c8fbbe3b7c2022-12-21T19:01:15ZengAIP Publishing LLCAIP Advances2158-32262021-01-01111015127015127-510.1063/5.0030776Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding modelQiuyuan Chen0Jiawei Chang1Lin Ma2Chenghan Li3Liangfei Duan4Xiaolin Ji5Jin Zhang6Wei Wu7Hai Wang8Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of ChinaKey Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of ChinaKey Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of ChinaKey Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of ChinaUCL Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United KingdomKey Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of ChinaSchool of Materials and Energy, Yunnan University, Kunming 650091, People’s Republic of ChinaSchool of Physics and Astronomy, Yunnan University, Kunming 650091, People’s Republic of ChinaKey Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of ChinaStudying optical properties of organic materials is important due to the rapid development of organic light-emitting diodes, solar cells, and photon detectors. Here, for the first time, we have performed tight-binding calculations for singlet excitons, in combination with first-principles calculations of the excited states in molecular dimers, to describe the optical properties of a zinc-phthalocyanine one-dimensional molecular chain. We have included the intra-molecule and charge-transfer excitations and the coupling between them. Our calculations have successfully interpreted a body of experimental UV–visible optical spectra of transition-metal phthalocyanines. Compared with the previous ab initio calculations for a molecular dimer, the optical absorptions at the split peaks of the Q-bands can be comparable, which indicates the importance of the coupling between the intra-molecular and charge-transfer excitons.http://dx.doi.org/10.1063/5.0030776 |
| spellingShingle | Qiuyuan Chen Jiawei Chang Lin Ma Chenghan Li Liangfei Duan Xiaolin Ji Jin Zhang Wei Wu Hai Wang Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model AIP Advances |
| title | Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model |
| title_full | Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model |
| title_fullStr | Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model |
| title_full_unstemmed | Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model |
| title_short | Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model |
| title_sort | optoelectronic properties of one dimensional molecular chains simulated by a tight binding model |
| url | http://dx.doi.org/10.1063/5.0030776 |
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