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Issue 7, 2015
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Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11†

Xin Su,ab   Zhihua Yang,*a   Ming-Hsien Lee,ac   Shilie Pan,*a   Ying Wang,ab   Xiaoyun Fan,a   Zhenjun Huangab  and  Bingbing Zhangab  
Author affiliations

* Corresponding authors

a Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China
E-mail: zhyang@ms.xjb.ac.cn, slpan@ms.xjb.ac.cn

b University of Chinese Academy of Sciences, Beijing 100049, China

c Department of Physics, Tamkang University, Taipei 25137, Taiwan

Abstract

A novel mechanism for the nonlinear optical (NLO) effects of vanadium borate crystals, Na3VO2B6O11 (NVB), with distorted VO4 groups was investigated. A comprehensive analysis of the structure–property relationship was performed by combining the experimental measurements, the electronic structures calculations, the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties. The contribution of a (VO4)3− anionic group to the second harmonic generation (SHG) response was more pronounced than that of the (BO3)3− anionic group, which plays a virtual role in the SHG effects in NVB. The anionic (BO3)3− groups make dominant contributions to the birefringence, whereas the contribution of the V5+ cations to these linear optical effects is negligible.

Graphical abstract: Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11

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Article information

https://doi.org/10.1039/C4CP04248D
Submitted
22 Sep 2014
Accepted
05 Jan 2015
First published
05 Jan 2015
Phys. Chem. Chem. Phys., 2015,17, 5338-5344
Article type
Paper
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Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11

X. Su, Z. Yang, M. Lee, S. Pan, Y. Wang, X. Fan, Z. Huang and B. Zhang, Phys. Chem. Chem. Phys., 2015, 17, 5338
DOI: 10.1039/C4CP04248D

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