Rational Design of the Nonlinear Optical Response in a Tin Iodate Fluoride Sn(IO3)2F2

A new tin iodate fluoride, Sn­(IO3)2F2, was meticulously designed based on Sn­(IO3)4 with an intriguing chemical tailoring transformation from the centrosymmetric to noncentrosymmetric structure. Sn­(IO3)2F2 crystallizes in polar space group P21 and features an one-dimensional chain constructed by I...

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Bibliographic Details
Published in:Chemistry of materials 2020-03, Vol.32 (6), p.2615-2620
Main Authors: Luo, Min, Liang, Fei, Hao, Xia, Lin, Donghong, Li, Bingxuan, Lin, Zheshuai, Ye, Ning
Format: Article
Language:English
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Summary:A new tin iodate fluoride, Sn­(IO3)2F2, was meticulously designed based on Sn­(IO3)4 with an intriguing chemical tailoring transformation from the centrosymmetric to noncentrosymmetric structure. Sn­(IO3)2F2 crystallizes in polar space group P21 and features an one-dimensional chain constructed by IO3 and SnO4F2. It has an enlarged band gap (4.08 eV) compared to the Sn­(IO3)4 (3.96 eV) because of the introduction of strong electronegative F–. Also, powder second-harmonic generation (SHG) measurements revealed that Sn­(IO3)2F2 is a phase-matchable nonlinear crystal with a strong SHG response about 3 times that of KH2PO4. Theoretical investigations elaborated that its large nonlinearity originates from the synergistic effect of lone pairs on IO3 and flexible dipole moments of SnO4F2 polyhedra.
ISSN:0897-4756
1520-5002
DOI:10.1021/acs.chemmater.0c00196