DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Inkoo | ko |
dc.contributor.author | Jeon, Soon Ok | ko |
dc.contributor.author | Jeong, Daun | ko |
dc.contributor.author | Choi, Hyeonho | ko |
dc.contributor.author | Son, Won-Joon | ko |
dc.contributor.author | Kim, Dongwook | ko |
dc.contributor.author | Rhee, Young Min | ko |
dc.contributor.author | Lee, Hyo Sug | ko |
dc.date.accessioned | 2020-02-11T02:20:12Z | - |
dc.date.available | 2020-02-11T02:20:12Z | - |
dc.date.created | 2020-02-10 | - |
dc.date.created | 2020-02-10 | - |
dc.date.created | 2020-02-10 | - |
dc.date.issued | 2020-01 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.16, no.1, pp.621 - 632 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.uri | http://hdl.handle.net/10203/272232 | - |
dc.description.abstract | Computationally predicting reverse intersystem crossing (RISC) rates is important for designing new thermally activated delayed fluorescence (TADF) materials. We report a method that can quantitatively predict RISC rates by explicitly considering the spin-vibronic coupling mechanism. The coupling element of the spin-vibronic Hamiltonian is obtained by expanding the spin-orbit and the non-Born-Oppenheimer terms to second order and is then brought into the Golden Rule rate under the Condon approximation. The rate equation is solved directly in the time domain using a correlation function approach. The contributions of the first-order direct spin-orbit coupling and the second-order spin-vibronic coupling to an RISC rate can be quantitatively analyzed in a separate manner. We demonstrate the utility of the method by applying it to a representative TADF system, where we observe that the spin-vibronic portion is substantial but not dominant especially with a relatively small triplet singlet energy gap. Likewise, our method may elucidate the physical background of efficient nonradiative transitions from the lowest triplet to a higher lying singlet in other purely organic TADF systems, and it will be of great utility toward designing new such molecules. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Spin-Vibronic Model for Quantitative Prediction of Reverse Intersystem Crossing Rate in Thermally Activated Delayed Fluorescence Systems | - |
dc.type | Article | - |
dc.identifier.wosid | 000508474800048 | - |
dc.identifier.scopusid | 2-s2.0-85077794346 | - |
dc.type.rims | ART | - |
dc.citation.volume | 16 | - |
dc.citation.issue | 1 | - |
dc.citation.beginningpage | 621 | - |
dc.citation.endingpage | 632 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.identifier.doi | 10.1021/acs.jctc.9b01014 | - |
dc.contributor.localauthor | Rhee, Young Min | - |
dc.contributor.nonIdAuthor | Kim, Inkoo | - |
dc.contributor.nonIdAuthor | Jeon, Soon Ok | - |
dc.contributor.nonIdAuthor | Jeong, Daun | - |
dc.contributor.nonIdAuthor | Choi, Hyeonho | - |
dc.contributor.nonIdAuthor | Son, Won-Joon | - |
dc.contributor.nonIdAuthor | Kim, Dongwook | - |
dc.contributor.nonIdAuthor | Lee, Hyo Sug | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | CHARGE-TRANSFER | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
dc.subject.keywordPlus | ORGANIC EMITTERS | - |
dc.subject.keywordPlus | UP-CONVERSION | - |
dc.subject.keywordPlus | TRIPLET | - |
dc.subject.keywordPlus | SINGLET | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | ORBIT | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordPlus | STATES | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.