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Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials

机译：原始和模拟微观单位对半型NLO材料SHG反应的影响

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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.
机译：确定带隙尺寸和非线性光学（NLO）活性的发色团是对材料设计的重要性。 在该研究中，半例如半例如半rO材料ASR [C4H2O6B（OH）]中心点4H（2）O（A = K和RB）和模拟虚拟化合物ASR的电子结构和光学性质[C4O6B（ OH）（2）]中央点4h（2）o（a = k和rb）在除去H原子后的C = C键合，以阐明微观单位的作用。 发现引入PI缀合的显微镜单元可以增加SHG效应，但减小带隙。 通过组合电子结构，SHG密度和分子轨道分析，探索了频带隙的红色移位或由PI缀合的微观单元引起的电子传递应该负责SHG效应的变化。

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  • 来源
    《RSC Advances》 |2016年第46期|共7页
  • 作者

    Hou Dianwei; Lei Bing-Hua; Pan Shilie; Zhang Bingbing; Yang Zhihua;

  • 作者单位

    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;

    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;

    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;

    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;

    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;

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  • 正文语种 eng
  • 中图分类 化学;
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