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Linear and Nonlinear Optical Properties of K3B6O10Br Single Crystal: Experiment and Calculation

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† Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
‡ University of the Chinese Academy of Sciences, Beijing 100049, China
*E-mail: [email protected]. Tel: (86)-991-3674558. Fax: (86)-991-3838957.
*E-mail: [email protected]. Tel: (86)-991-3810816. Fax: (86)-991-3838957.
Cite this: J. Phys. Chem. C 2014, 118, 22, 11849–11856
Publication Date (Web):May 12, 2014
https://doi.org/10.1021/jp500858q
Copyright © 2014 American Chemical Society
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Abstract

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The experimental and theoretical analysis of linear and nonlinear optical properties of K3B6O10Br (KBOB), with a moderate birefringence that is suitable for UV coherent light generation and optical parametric oscillators, is presented in detail. The second-order nonlinear optical coefficients were measured by the Maker fringe method and the refractive indices dispersion curves were deduced by the minimum deviation technique at 16 different monochromatic sources from UV to NIR, and then the type I and type II phase-matching curves of second, third, and fourth harmonic generation (SHG, THG, and FHG) were calculated. Moreover, the correlations of crystallographic and crystallophysical axes were determined. On the basis of the density functional theory (DFT), the first-principles calculations have been employed successfully to study the structural and electronic properties of KBOB. In addition, to gain further insight into the structure–property relationship, the SHG density method was adopted to analyze the origin of the nonlinear optical response of KBOB.

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Experimental and fitted refractive indices based on Sellmeier equations in UV to IR; crystal data and structure refinement for the KBOB; atomic coordinates and equivalent isotropic displacement parameters; photograph of the KBOB crystal; the calculated optical functions of the dielectric and absorption; the calculated and experimental birefringence in visible. This material is available free of charge via the Internet at http://pubs.acs.org.

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