Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method
文献类型：期刊论文
| 作者 | Fan, Guo-Hong; Li, Xing; Liu, Jian-Yong; He, Guo-Zhong |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2014-02-15 |
| 卷号 | 1030期号:1页码:17-24 |
| 关键词 | Excited state Covalent organic framework Carrier transport Luminescence Dispersion interaction Interlayer stacking |
| 通讯作者 | 刘建勇 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | reticular synthesis ; crystalline ; construction ; potentials ; oligomers ; polymers |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000332431400003 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/144012]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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