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

被引：79
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
相关论文
共 50 条
  • [1] H2O: The First Rare-Earth-Metal Iodate Fluoride with Large Second Harmonic Generation Response
    Abudouwufu, Tushagu
    Zhang, Min
    Cheng, Shichao
    Yang, Zhihua
    Pan, Shilie
    [J]. CHEMISTRY-A EUROPEAN JOURNAL, 2019, 25 (05) : 1221 - 1226
  • [2] Polar or Nonpolar? A+ Cation Polarity Control in A2Ti(IO3)6 (A = Li, Na, K, Rb, Cs, Tl)
    Chang, Hong-Young
    Kim, Sang-Hwan
    Ok, Kang Min
    Halasyamani, P. Shiv
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (19) : 6865 - 6873
  • [3] Alignment of Lone Pairs in a New Polar Material: Synthesis, Characterization, and Functional Properties of Li2Ti(IO3)6
    Chang, Hong-Young
    Kim, Sang-Hwan
    Halasyamani, P. Shiv
    Ok, Kang Min
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (07) : 2426 - +
  • [4] Chen C. T., 1985, SCI CHINA SER B, V7, P235
  • [5] First principles methods using CASTEP
    Clark, SJ
    Segall, MD
    Pickard, CJ
    Hasnip, PJ
    Probert, MJ
    Refson, K
    Payne, MC
    [J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6): : 567 - 570
  • [6] An outstanding second-harmonic generation material BiB2O4F: exploiting the electron-withdrawing ability of fluorine
    Cong, Rihong
    Wang, Ying
    Kang, Lei
    Zhou, Zhengyang
    Lin, Zheshuai
    Yang, Tao
    [J]. INORGANIC CHEMISTRY FRONTIERS, 2015, 2 (02): : 170 - 176
  • [7] CsSbF2SO4: An Excellent Ultraviolet Nonlinear Optical Sulfate with a KTiOPO4 (KTP)-type Structure
    Dong, Xuehua
    Huang, Ling
    Hu, Cuifang
    Zeng, Hongmei
    Lin, Zhien
    Wang, Xin
    Ok, Kang Min
    Zou, Guohong
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 58 (20) : 6528 - 6534
  • [8] (NH4)Bi2(IO3)2F5: An Unusual Ammonium-Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior
    Fan, Huixin
    Lin, Chensheng
    Chen, Kaichuang
    Peng, Guang
    Li, Bingxuan
    Zhang, Ge
    Long, Xifa
    Ye, Ning
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 59 (13) : 5268 - 5272
  • [9] 2ND HARMONIC-GENERATION AND ACCURATE INDEX OF REFRACTION MEASUREMENTS IN FLUX-GROWN KTIOPO4
    FAN, TY
    HUANG, CE
    HU, BQ
    ECKARDT, RC
    FAN, YX
    BYER, RL
    FEIGELSON, RS
    [J]. APPLIED OPTICS, 1987, 26 (12) : 2390 - 2394
  • [10] [Co(H2O)6]3[U2O4F7]2: A Model System for Understanding the Formation of Dimensionally Reduced Materials
    Felder, Justin B.
    Smith, Mark
    zur Loye, Hans-Conrad
    [J]. CRYSTAL GROWTH & DESIGN, 2018, 18 (02) : 1236 - 1244
12345