期刊
INORGANIC CHEMISTRY
卷 54, 期 22, 页码 10533-10535出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.5b01991
关键词
-
资金
- China 863 project [2015AA034203]
- National Natural Science Foundation of China [11174297, 11474292]
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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