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Issue 46, 2016, Issue in Progress
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Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials

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Abstract

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]·4H2O (A = K and Rb) and simulated virtual compounds ASr[C4O6B(OH)2]·4H2O (A = K and Rb) with C[double bond, length as m-dash]C 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.

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

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Supplementary files

Article information


Submitted
27 Jan 2016
Accepted
01 Apr 2016
First published
04 Apr 2016

RSC Adv., 2016,6, 39534-39540
Article type
Paper

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

D. Hou, B. Lei, S. Pan, B. Zhang and Z. Yang, RSC Adv., 2016, 6, 39534
DOI: 10.1039/C6RA02474B

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