Role of Fluorooxo-Functional Units in Symmetry Breaking and Second Harmonic Generation Response Contribution in Fluorooxoborate Nonlinear Optical Crystals,Crystal Growth & Design

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Role of Fluorooxo-Functional Units in Symmetry Breaking and Second Harmonic Generation Response Contribution in Fluorooxoborate Nonlinear Optical Crystals
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-10-29 , DOI: 10.1021/acs.cgd.0c01056
Fuming Li _{1,

2} , Shilie Pan _{1,

2} , Zhihua Yang _{1,

2}

Affiliation

Fluorooxoborates, as a newly found and promising deep-UV nonlinear optical (NLO) system, have exhibited superiority in optical performance. An in-depth study of the relationship among the symmetry, structure, and properties is urgently needed. Here, we studied the influence of the fluorooxo-functional units in typical fluorooxoborates. The symmetry of the fluorooxo-functional units is identified for the first time, and the fluorooxo-functional unit can play a great role in the symmetry breaking. The influence of the fluorooxo-functional units on the second harmonic generation (SHG) response was explored. Definitive evidence observed from the crystal orbital Hamilton population and band-resolved analysis illustrates the contribution of the antibonding of B–F to the SHG in the valence bands near the Fermi level. This work provides useful insights in the important contribution of the fluorooxo-functional units to SHG response, enabling the rational design of fluorooxoborate NLO materials with high performance.

中文翻译：

氟代含氧官能团在氟代含硼酸盐非线性光学晶体的对称破坏和二次谐波产生响应贡献中的作用

氟氧硼酸盐作为一种新发现的且很有前途的深紫外线非线性光学（NLO）系统，在光学性能方面表现出优越性。迫切需要对对称性，结构和性质之间的关系进行深入研究。在这里，我们研究了典型的含氟硼酸盐中含氟官能团的影响。首次确定了氟代氧官能团的对称性，氟代氧官能团可以在对称性破坏中发挥重要作用。探索了氟代羰基官能团对二次谐波产生（SHG）反应的影响。从汉密尔顿晶体轨道上的晶体和带分辨分析观察到的确凿证据表明，在费米能级附近的价带中，B-F对SHG的反键作用。

更新日期：2020-12-02

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