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Experimental and Theoretical Studies on the Linear and Nonlinear Optical Properties of Bi2ZnOB2O6

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† Key Laboratory of Functional Materials and Devices for Special Environments, CAS, and Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, 40-1 South Beijing Road, Urumqi 830011, China
‡ University of Chinese Academy of Sciences, Beijing 100049, China
§ Department of Physics, Tamkang University, Taipei 25137, Taiwan
*Phone: (86)991-3859931. Fax: (86)991-3838957. E-mail: [email protected] (Z.Y.); [email protected] (S.P.).
Cite this: J. Phys. Chem. C 2013, 117, 27, 14149–14157
Publication Date (Web):June 5, 2013
https://doi.org/10.1021/jp4013448
Copyright © 2013 American Chemical Society
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Abstract

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A large single crystal of a nonlinear optical material Bi2ZnOB2O6 (BZB) has been grown by the Czochralski method. The experiments of linear and nonlinear optical property were performed. On the basis of the density functional theory (DFT), the first-principles calculations have been employed to study the structural and electronic properties of BZB successfully. The calculated results are essentially consistent with the corresponding experimental results. In addition, to gain further insight into the structure–property relationship, a real-space atom-cutting method was adopted to analyze the origin of the nonlinear optical response of BZB for the first time. The results indicate that the contributions of the (BiO6)9– and (B2O5)4– groups are dominant in the BZB crystal for producing large microscopic second-order susceptibilities.

Supporting Information

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An X-ray crystallographic file (CIF); crystal data and structure refinement; XRD patterns; selected bond lengths (Å) and angles (deg); the optimized atomic positions and lattice parameters between experimental and theoretical results; calculated bond orders; calculated band structures; total and partial density of states and state energies of the H-VB and the L-CB at the same k-point; the experimental values of refractive indices; assignment of dielectric and crystallographic axis; the Bi3+ lone pair map of electronic local function viewed down the Z and X axes; calculated charge density in the (010) plane; the calculated frequency-dependent refractive indices n (ω) (a), reflectivity spectra R (ω) (b), absorption coefficient I (ω) (c), and loss function L (ω) (d) along three principal dielectric axes; comparison of the analyses of birefringence and SHG coefficients of origins with the other two NLO crystals; and calculated and experimental interatomic distances of the relative deviation of the Bi–O for BZB. This material is available free of charge via the Internet at http://pubs.acs.org.

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