Nonlinear optical crystals KPb3(3-C5H4NCOO)2Br5 and KPb3 (3-C5H4NCOO)2Cl3Br2 with new Pb-centered nitrogen-halide polyhedrons obtained by the halide anionic substitution

被引:0
作者
Bao, Wen-Xiu [1 ,4 ]
Zhou, Zi-Qi [1 ]
Zhang, Xiang-Yu [1 ]
Fu, Rui-Biao [1 ,2 ]
Tang, Hong-Xin [1 ]
Ma, Zu-Ju [3 ]
Wu, Xin-Tao [1 ]
机构
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
[2] Fujian Sci & Technol Innovat Lab Optoelect Informa, Fuzhou 350108, Fujian, Peoples R China
[3] Yantai Univ, China Sch Environm & Mat Engn, Yantai 264005, Peoples R China
[4] Fujian Normal Univ, Coll Chem & Mat Sci, Fuzhou 350007, Fujian, Peoples R China
基金
中国国家自然科学基金;
关键词
Nonlinear optical crystal; Second harmonic generation; Distorted polyhedron; Noncentrosymmetric; Nicotinate; AB-INITIO; BASIS-SETS; BORATE; DESIGN; CHLORIDE; PERFORMANCE;
D O I
10.1016/j.jallcom.2023.169945
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
The rational synthesis of nonlinear optical (NLO) crystals with good performances remains a great chal-lenge. Herein, the total/partial halide anionic substitution has been successfully expanded to discover two new NLO crystals, KPb3(3-C5H4NCOO)2Br5 and KPb3(3-C5H4NCOO)2Cl3Br2. Interestingly, KPb3(3-C5H4NCOO)2Br5 and KPb3(3-C5H4NCOO)2Cl3Br2 not only contain highly distorted [PbO2Br] and [PbO2Cl] trigonal pyramids, but also possess unique Pb-centered nitrogen-halide functional units, including [PbNBr4] square pyramid, as well as [PbNBr2Cl] four-coordinated polyhedron with mixed halogen anions. Remarkably, after the total halide anionic substitution, the net polarization of the Pb-centered nitrogen-halide functional units runs parallel to that of the pi-conjugated nicotinate groups, resulting in the en-hancement of macroscopic polarization. Therefore, KPb3(3-C5H4NCOO)2Br5 displays a strong phase-matching second-harmonic generation response of 2.9 x KDP. Furthermore, KPb3(3-C5H4NCOO)2Br5 has a high laser damage threshold of 149 MW/cm2, a wide transparent window of 0.39-5.5 mu m, a suitable bi-refringence of 0.11 @ 1064 nm and good stability. Theoretical calculations have been performed to elucidate the origin of their optical properties. (c) 2023 Elsevier B.V. All rights reserved.
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页数:9
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