Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials
Hou, DW (Hou, Dianwei); Lei, BH (Lei, Bing-Hua); Pan, SL (Pan, Shilie); Zhang, BB (Zhang, Bingbing); Yang, ZH (Yang, Zhihua); Yang, ZH
2016
发表期刊RSC ADVANCES
卷号6期号:46页码:39534-39540
摘要Exploring chromophores which determine band gap sizes and nonlinear optical (NLO) activity is of importance for material design. In this study, the electronic structures and optical properties of a class of the semiorganic NLO materials ASr[C4H2O6B(OH)(2)]center dot 4H(2)O (A = K and Rb) and simulated virtual compounds ASr[C4O6B(OH)(2)]center dot 4H(2)O (A = K and Rb) with C=C bonding after removing H atoms have been investigated to clarify the role of microscopic units. It was found that introducing pi-conjugated microscopic units could increase the SHG effect but decrease the band gap. Whether the band gap red shift or the electronic transfer induced by pi-conjugated microscopic units should be responsible for the change of the SHG effect is explored by combining the electronic structure, SHG density and molecular orbital analysis.
DOI10.1039/c6ra02474b
收录类别SCI
WOS记录号WOS:000374974300002
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文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4857
专题中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
通讯作者Yang, ZH
作者单位1.Xinjiang Tech Inst Phys & Chem CAS, Key Lab Funct Mat & Devices Special Environm CAS, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Hou, DW ,Lei, BH ,Pan, SL ,et al. Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials[J]. RSC ADVANCES,2016,6(46):39534-39540.
APA Hou, DW ,Lei, BH ,Pan, SL ,Zhang, BB ,Yang, ZH ,&Yang, ZH.(2016).Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials.RSC ADVANCES,6(46),39534-39540.
MLA Hou, DW ,et al."Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials".RSC ADVANCES 6.46(2016):39534-39540.
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