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

被引：80
作者：
Luo, Min [1 ]
Liang, Fei [3 ]
Hao, Xia [1 ,4 ]
Lin, Donghong [1 ,4 ]
Li, Bingxuan [1 ]
Lin, Zheshuai [3 ]
Ye, Ning [1 ,2 ]
机构：
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, Key Lab Optoelect Mat Chem & Phys, Collaborat Innovat Ctr Optoelect Semicond & Effic, Fuzhou 350002, Fujian, Peoples R China
[2] Fujian Sci & Technol Innovat Lab Optoelect Inform, Fuzhou 35000Z, Fujian, Peoples R China
[3] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China
[4] Univ Chinese Acad Sci, Beijing 100190, Peoples R China
来源：
CHEMISTRY OF MATERIALS | 2020年 / 32卷 / 06期
基金：
中国国家自然科学基金;
关键词：
ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; POLARITY CONTROL; GENERATION; RB; CS;
D O I：
10.1021/acs.chemmater.0c00196
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new tin iodate fluoride, Sn(IO3)(2)F-2, was meticulously designed based on Sn(IO3)(4) with an intriguing chemical tailoring transformation from the centrosymmetric to noncentrosymmetric structure. Sn(IO3)(2)F-2 crystallizes in polar space group P2(1) 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)(2)F-2 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.
引用
收藏
页码：2615 / 2620
页数：6
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