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学科主题: 物理化学
题名: Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method
作者: Fan, Guo-Hong1;  Li, Xing1;  Liu, Jian-Yong1;  He, Guo-Zhong1
通讯作者: 刘建勇
关键词: Excited state ;  Covalent organic framework ;  Carrier transport ;  Luminescence ;  Dispersion interaction ;  Interlayer stacking
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2014-02-15
DOI: 10.1016/j.comptc.2013.12.010
卷: 1030, 期:1, 页:17-24
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Excited-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.
关键词[WOS]: RETICULAR SYNTHESIS ;  CRYSTALLINE ;  CONSTRUCTION ;  POTENTIALS ;  OLIGOMERS ;  POLYMERS
语种: 英语
WOS记录号: WOS:000332431400003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144012
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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
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.
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