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学科主题物理化学
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)
关键词Excited State Covalent Organic Framework Carrier Transport Luminescence Dispersion Interaction Interlayer Stacking
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
2014-02-15
DOI10.1016/j.comptc.2013.12.010
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
关键词[WOS]RETICULAR SYNTHESIS ; CRYSTALLINE ; CONSTRUCTION ; POTENTIALS ; OLIGOMERS ; POLYMERS
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.
语种英语
WOS记录号WOS:000332431400003
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/144012
专题中国科学院大连化学物理研究所
通讯作者Liu JY(刘建勇)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
推荐引用方式
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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