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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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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[C _(4) H _(2) O _(6) B(OH) _(2) ]·4H _(2) O (A = K and Rb) and simulated virtual compounds ASr[C _(4) O _(6) B(OH) _(2) ]·4H _(2) O (A = K and Rb) with CC bonding after removing H atoms have been investigated to clarify the role of microscopic units. It was found that introducing π-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 π-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的电子结构和光学性质[C _（4）H _（2）O _（6）B（OH）_（OH）_（2）]·4H _（2） O（a = k和rb）和模拟虚拟化合物ASR [C _（4）O _（6）B（OH）_（2）]·4H _（2）O（A = K和RB），CC键合已经研究了除去H原子以澄清微观单位的作用。发现引入π-共轭的微观单元可以增加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，涉及π-共轭微观单元诱导的带隙红移或诱导的电子传递是否应对SHG效应的变化负责。

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