化学
铍
紫外线
Crystal(编程语言)
非线性光学
光电子学
光学
结晶学
非线性系统
材料科学
有机化学
物理
计算机科学
量子力学
程序设计语言
作者
Lei Kang,Siyang Luo,Guang Peng,Ning Ye,Yicheng Wu,Chuangtian Chen,Zheshuai Lin
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2015-10-28
卷期号:54 (22): 10533-10535
被引量:86
标识
DOI:10.1021/acs.inorgchem.5b01991
摘要
KBe2BO3F2 (KBBF) is so far the sole nonlinear-optical (NLO) material that can be practically applied in the deep-ultraviolet (DUV) region. For the purpose of overcoming its layering tendency in crystal growth, herein a computer-assisted material design system is employed to design a new KBBF analogue, ammonia beryllium fluoroborate (NH4Be2BO3F2, ABBF). The first-principles calculations demonstrate that ABBF possesses NLO properties very close to those of KBBF, thus exhibiting good DUV NLO capability. Moreover, owing to the relatively strong chemical binding between layers, ABBF would have a better growth habit compared with KBBF. Upon synthesis, ABBF would be a very promising DUV NLO material.
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