Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations
Host–guest systems are crucial for achieving high efficiency in most organic light-emitting diode (OLED) devices. However, charge recombination in such systems is poorly understood due to complicated molecular environment, making the rational design of host–guest systems difficult. In this article,...
| Main Authors: | , |
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| Format: | Article |
| Language: | en_US |
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American Chemical Society (ACS)
2018
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| Online Access: | http://hdl.handle.net/1721.1/115109 |
| _version_ | 1826196471820582912 |
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| author | Zhu, Tianyu Van Voorhis, Troy |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Zhu, Tianyu Van Voorhis, Troy |
| author_sort | Zhu, Tianyu |
| collection | MIT |
| description | Host–guest systems are crucial for achieving high efficiency in most organic light-emitting diode (OLED) devices. However, charge recombination in such systems is poorly understood due to complicated molecular environment, making the rational design of host–guest systems difficult. In this article, we present a computational study of a phosphorescent OLED with 2,8-bis(triphenylsilyl)dibenzofuran (BTDF) as the host and fac-tris(2-phenylpyridine) iridium (fac-Ir(ppy)₃) as the guest, using a combined quantum mechanics/molecular mechanics (QM/MM) scheme. A new reaction coordinate is introduced to measure the electrostatic interactions between the host and guest molecules. Ionization potentials and electron affinities of the host show broader distributions as the host–guest interaction increases. On the basis of these distributions, we describe a molecular picture of charge recombination on the guest and find a direct charge trapping route for this system. Our results suggest several strategies for the design of more efficient host and guest combinations. |
| first_indexed | 2024-09-23T10:27:30Z |
| format | Article |
| id | mit-1721.1/115109 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:27:30Z |
| publishDate | 2018 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1151092024-07-15T17:19:36Z Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations Zhu, Tianyu Van Voorhis, Troy Massachusetts Institute of Technology. Department of Chemistry Voorhis, Troy Van Host–guest systems are crucial for achieving high efficiency in most organic light-emitting diode (OLED) devices. However, charge recombination in such systems is poorly understood due to complicated molecular environment, making the rational design of host–guest systems difficult. In this article, we present a computational study of a phosphorescent OLED with 2,8-bis(triphenylsilyl)dibenzofuran (BTDF) as the host and fac-tris(2-phenylpyridine) iridium (fac-Ir(ppy)₃) as the guest, using a combined quantum mechanics/molecular mechanics (QM/MM) scheme. A new reaction coordinate is introduced to measure the electrostatic interactions between the host and guest molecules. Ionization potentials and electron affinities of the host show broader distributions as the host–guest interaction increases. On the basis of these distributions, we describe a molecular picture of charge recombination on the guest and find a direct charge trapping route for this system. Our results suggest several strategies for the design of more efficient host and guest combinations. 2018-04-30T18:42:35Z 2018-04-30T18:42:35Z 2016-09 2016-06 Article http://purl.org/eprint/type/JournalArticle 1932-7447 1932-7455 http://hdl.handle.net/1721.1/115109 Zhu, Tianyu, and Troy Van Voorhis. “Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations.” The Journal of Physical Chemistry C 120, 36 (September 2016): 19987–19994 © 2016 American Chemical Society en_US https://pubs.acs.org/doi/10.1021/acs.jpcc.6b05559 Journal of Physical Chemistry C Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Chemical Society (ACS) Prof. Van Voorhis via Erja Kajosalo |
| spellingShingle | Zhu, Tianyu Van Voorhis, Troy Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations |
| title | Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations |
| title_full | Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations |
| title_fullStr | Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations |
| title_full_unstemmed | Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations |
| title_short | Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host–Guest Systems through QM/MM Simulations |
| title_sort | charge recombination in phosphorescent organic light emitting diode host guest systems through qm mm simulations |
| url | http://hdl.handle.net/1721.1/115109 |
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