DICP OpenIR
Subject Area物理化学
Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method
Fan, Guo-Hong; Li, Xing; Liu, Jian-Yong; He, Guo-Zhong; Liu JY(刘建勇)
KeywordExcited State Covalent Organic Framework Carrier Transport Luminescence Dispersion Interaction Interlayer Stacking
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
2014-02-15
DOI10.1016/j.comptc.2013.12.010
Volume1030Issue:1Pages:17-24
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordRETICULAR SYNTHESIS ; CRYSTALLINE ; CONSTRUCTION ; POTENTIALS ; OLIGOMERS ; POLYMERS
AbstractExcited-state properties of a blue luminescent two-dimensional (2D) layered covalent organic framework (COF) have been studied by the time-dependent density-functional tight-binding (TD-DFTB) method and compared with available experimental data. For single layer fragment, signatures in absorption and emission spectra are revealed, which show the typical pi-pi* transitions and intramolecular charge transfer (ICT) character. The influence of interlayer stacking has also been considered. Our calculations on the interlayer spacing of the COF suggest that adjacent layers are considerably more stable if their stacking arrangement is horizontally offset by approximate to 104 angstrom compared with the eclipsed AA stacking structure. Excite-states calculations of high-symmetry eclipsed AA stacking and low-symmetry offset stacking are also considered. The low-symmetry offset stacking shows higher luminescence intensity but lower carrier transport ability. These calculations will be helpful for understanding interlayer excitation and carrier mobility, and the balance of the two processes is essential to the designing of the COF-based optoelectronic devices. (C) 2013 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000332431400003
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/144012
Collection中国科学院大连化学物理研究所
Corresponding AuthorLiu JY(刘建勇)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Fan, Guo-Hong,Li, Xing,Liu, Jian-Yong,et al. Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1030(1):17-24.
APA Fan, Guo-Hong,Li, Xing,Liu, Jian-Yong,He, Guo-Zhong,&刘建勇.(2014).Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1030(1),17-24.
MLA Fan, Guo-Hong,et al."Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1030.1(2014):17-24.
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