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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 3919 | - |
dc.citation.number | 5 | - |
dc.citation.startPage | 3912 | - |
dc.citation.title | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.citation.volume | 25 | - |
dc.contributor.author | Gao, Yuan-Jun | - |
dc.contributor.author | Kwak, Sang Kyu | - |
dc.date.accessioned | 2023-12-21T13:07:18Z | - |
dc.date.available | 2023-12-21T13:07:18Z | - |
dc.date.created | 2023-02-16 | - |
dc.date.issued | 2023-02 | - |
dc.description.abstract | Tunable photoluminescence has been observed in hexagonal boron nitride quantum dots (BNQDs), but the underlying luminescence mechanism remains elusive. In this study, we examine excited-state properties of several functionalized BNQDs models using density functional theory (DFT), time-dependent DFT, and multistate complete active space second-order perturbation theory (MS-CASPT2) methods. Unlike reported graphene quantum dots, photoluminescence of BNQDs is not affected by their sizes (<2.5 nm). Instead, the embedded single sp(3) carbon atom connecting different functional groups can tune emission colors of BNQDs, whose emission wavelength cover full range of visible light and even extend toward near-infrared region. Further analysis reveals that both exciton self-trapping and electron-hole separation decrease HOMO-LUMO energy gaps, leading to large Stokes shifts. Moreover, uneven and even hybridizations induce blue- and red-shifted emission spectra. These findings provide novel insights into full-spectrum emission of BNQDs modified with functional groups. | - |
dc.identifier.bibliographicCitation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.25, no.5, pp.3912 - 3919 | - |
dc.identifier.doi | 10.1039/d2cp04728d | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.scopusid | 2-s2.0-85147317500 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/62276 | - |
dc.identifier.wosid | 000915793200001 | - |
dc.language | 영어 | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.title | Tuning functionalized hexagonal boron nitride quantum dots for full visible-light fluorescence emission | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | 2ND-ORDER PERTURBATION-THEORY | - |
dc.subject.keywordPlus | MOLECULAR-ORBITAL METHODS | - |
dc.subject.keywordPlus | CARBON DOTS | - |
dc.subject.keywordPlus | OPTICAL-PROPERTIES | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | GRAPHENE | - |
dc.subject.keywordPlus | LUMINESCENCE | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | NANODIAMONDS | - |
dc.subject.keywordPlus | CHEMISTRY | - |
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