Anomalous second-harmonic generation response in SrBPO5 and BaBPO5

Bing-Hua Lei; Qun Jing; Zhihua Yang; Bingbing Zhang; Shilie Pan

doi:10.1039/C4TC02443E

Anomalous second-harmonic generation response in SrBPO₅ and BaBPO₅†

Bing-Hua Lei,^ab Qun Jing,^ab Zhihua Yang,*^a Bingbing Zhang^ab and Shilie Pan*^a

* 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 and Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China
E-mail: zhyang@ms.xjb.ac.cn, slpan@ms.xjb.ac.cn
Fax: (86)-991-3838957
Tel: (86)-991-3810816

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

Abstract

In order to study the mechanism of the second harmonic generation (SHG) effect in borophosphates, two large ultraviolet nonlinear optical crystals, SrBPO₅ and BaBPO₅, have been successfully obtained using a top-seeded solution growth method. Optical and thermal properties have been measured, and SrBPO₅ and BaBPO₅ are shown to display large experimental gaps (6.44 eV and 6.14 eV, respectively) and moderate SHG coefficients (0.57 and 0.43 times that of KH₂PO₄). More importantly, based on a further understanding of the relationship between nonlinear optical properties and crystal structure within density functional theory (DFT), we have demonstrated that BO₄ groups and metal cations play an essential role in the SHG effect of SrBPO₅ and BaBPO₅, but not PO₄ groups as anticipated. Indeed, PO₄ groups play a counteractive role in BaBPO₅ due to the indirect influence of metal cations.

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Article information

DOI: https://doi.org/10.1039/C4TC02443E
Article type: Paper
Submitted: 27 Oct 2014
Accepted: 05 Dec 2014
First published: 09 Dec 2014

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J. Mater. Chem. C, 2015,3, 1557-1566

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Anomalous second-harmonic generation response in SrBPO₅ and BaBPO₅

B. Lei, Q. Jing, Z. Yang, B. Zhang and S. Pan, J. Mater. Chem. C, 2015, 3, 1557 DOI: 10.1039/C4TC02443E

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Journal of Materials Chemistry C