Decreasing the singlet–triplet gap for thermally activated delayed fluorescence molecules by structural modification on the donor fragment: First-principles study.
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| Title: | Decreasing the singlet–triplet gap for thermally activated delayed fluorescence molecules by structural modification on the donor fragment: First-principles study. |
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| Authors: | Fan, Jian-zhong1, Lin, Li-li1 linll@sdnu.edu.cn, Wang, Chuan-kui1 ckwang@sdnu.edu.cn |
| Source: | Chemical Physics Letters. May2016, Vol. 652, p16-21. 6p. |
| Subjects: | Band gaps, Singlet state (Quantum mechanics), Fluorescence, Exciton theory, Molecular orbitals |
| Abstract: | The small energy gap between singlet excitons (S) and triplet excitons (T) of organic molecules is a dominant condition for high efficient thermally activated delayed fluorescence (TADF). In this study, influence of modification in donor groups of a series of molecules on their geometries, S–T energy gaps, and photophysical properties, is investigated based on first-principles calculations. Investigation shows that, as the electron donating ability is increased, both S–T energy gap and overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are decreased. This work provides strategy for designing high efficient and multi-color TADF devices. [ABSTRACT FROM AUTHOR] |
| Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 115337699 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Decreasing the singlet–triplet gap for thermally activated delayed fluorescence molecules by structural modification on the donor fragment: First-principles study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Fan%2C+Jian-zhong%22">Fan, Jian-zhong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lin%2C+Li-li%22">Lin, Li-li</searchLink><relatesTo>1</relatesTo><i> linll@sdnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Wang%2C+Chuan-kui%22">Wang, Chuan-kui</searchLink><relatesTo>1</relatesTo><i> ckwang@sdnu.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. May2016, Vol. 652, p16-21. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Singlet+state+%28Quantum+mechanics%29%22">Singlet state (Quantum mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Fluorescence%22">Fluorescence</searchLink><br /><searchLink fieldCode="DE" term="%22Exciton+theory%22">Exciton theory</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The small energy gap between singlet excitons (S) and triplet excitons (T) of organic molecules is a dominant condition for high efficient thermally activated delayed fluorescence (TADF). In this study, influence of modification in donor groups of a series of molecules on their geometries, S–T energy gaps, and photophysical properties, is investigated based on first-principles calculations. Investigation shows that, as the electron donating ability is increased, both S–T energy gap and overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are decreased. This work provides strategy for designing high efficient and multi-color TADF devices. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.cplett.2016.04.027 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 16 Subjects: – SubjectFull: Band gaps Type: general – SubjectFull: Singlet state (Quantum mechanics) Type: general – SubjectFull: Fluorescence Type: general – SubjectFull: Exciton theory Type: general – SubjectFull: Molecular orbitals Type: general Titles: – TitleFull: Decreasing the singlet–triplet gap for thermally activated delayed fluorescence molecules by structural modification on the donor fragment: First-principles study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Fan, Jian-zhong – PersonEntity: Name: NameFull: Lin, Li-li – PersonEntity: Name: NameFull: Wang, Chuan-kui IsPartOfRelationships: – BibEntity: Dates: – D: 16 M: 05 Text: May2016 Type: published Y: 2016 Identifiers: – Type: issn-print Value: 00092614 Numbering: – Type: volume Value: 652 Titles: – TitleFull: Chemical Physics Letters Type: main |
| ResultId | 1 |
