(3-C6H10N2)ZnX4 (X = Cl and Br): Two Excellent UV Nonlinear Optical Crystals Designed by Combination of π-conjugated and [ZnX4]2- Tetrahedral Units

被引：0
|
作者：
Shen, Chuanying [1 ]
Liu, Jie [1 ]
Sun, Defu [1 ]
Yang, Kang [1 ]
Zhang, Bingbing [2 ]
Wu, Kui [3 ]
Wang, Jiyang [3 ]
Wang, Duanliang [1 ]
机构：
[1] Qufu Normal Univ, Coll Phys & Engn, Qufu 273165, Peoples R China
[2] Hebei Univ, Coll Chem & Environm Sci, Baoding 071002, Peoples R China
[3] Shandong Univ, Inst Crystal Mat, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China
来源：
SMALL | 2025年
基金：
中国国家自然科学基金;
关键词：
crystal design; excellent nonlinear optical crystals; large birefringence; strong SHG effect; UV; GENERATION;
D O I：
10.1002/smll.202501471
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
To design excellent UV nonlinear optical crystals, via a combination of the two excellent genes, planar pi-conjugated 3-(aminomethyl)pyridinium ((3-AMP)(2+), (C6H10N2)(2+)) and d(10) metallic tetrahedral anion, two novel organic-inorganic hybrid (3-C6H10N2)ZnX4 (X = Cl and Br) bulk crystals are synthesized using a simple solution method. Remarkably, they exhibit excellent UV nonlinear optical performances, including in short UV absorption edge (229 and 235 nm), robust second harmonic generation (SHG) intensity (2.05 and 4.36 x KDP), suitable large birefringence (0.129-0.144@546 nm) and short phase-matching wavelength (238 and 262 nm). First-principles calculations elucidate that the excellent SHG performances of (3-AMP)ZnCl4 and (3-AMP)ZnBr4 are dominated by the synergetic contributions of planar pi-conjugated (C6H10N2)(2+) and distorted [ZnX4](2-) tetrahedral groups. This research not only provides two NLO-active genes but also paves the way for efficient exploration and rational design of organic-inorganic hybrid new NLO materials with optimal balanced optical performances.
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页数：8
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