Chemical substitution-oriented design of a new polar PbFIO3 achieving a balance between large second-harmonic generation response and wide band gap

被引：12
|
作者：
Xu, Yiyi [1 ]
Lin, Chensheng [1 ]
Zhao, Dan [2 ]
Li, Bingxuan [1 ]
Cao, Liling [1 ]
Ye, Ning [3 ]
Luo, Min [1 ]
机构：
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, Key Lab Optoelect Mat Chem & Phys, Fuzhou 350002, Fujian, Peoples R China
[2] Henan Polytech Univ, Coll Chem & Chem Engn, Jiaozuo 454000, Henan, Peoples R China
[3] Tianjin Univ Technol, Inst Funct Crystal, Tianjin Key Lab Funct Crystal Mat, Tianjin 300384, Peoples R China
来源：
SCRIPTA MATERIALIA | 2022年 / 208卷
基金：
中国国家自然科学基金;
关键词：
Chemical substitution; Aurivillius-type structure; Large SHG response; Wide band gap; NONLINEAR-OPTICAL MATERIALS; RB; IODATE; FLUORIDE; CS; CRYSTALS; LAYER; OXIDE; NH4;
D O I：
10.1016/j.scriptamat.2021.114347
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
A new polar iodate fluoride, PbFIO3, was designed via multisite substitution by taking BiO(IO3) as a prototype. It crystalizes in the polar space group Iba2. Similar to BiO(IO3), it has an Aurivillius-type cationic [PbF](+) layer. As regarding IO3 polyhedron in PbFIO3, they inherit the beneficial arrangement of IO3 polyhedron in BiO(IO3), which result in the strong second-harmonic generation (SHG) response about 8 times that of KH2PO4 (KDP). In addition, benefiting from the introduction of strong electronegative F atoms replacing the O atoms of 2D (Bi2O2)(2+) layer, PbFIO3 exhibits a larger band gap about 3.87 eV compared to BiO(IO3) (3.3 eV). Besides strong SHG response and wide band gap, PbFIO3 possess a moderate birefringence of 0.06@546.1 nm as well. These superior linear and nonlinear optical (NLO) properties make PbFIO3 being a potential NLO crystal. (C) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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页数：5
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