First-Principles Design of a Deep-Ultraviolet Nonlinear-Optical Crystal from KBe2BO3F2 to NH4Be2BO3F2,Inorganic Chemistry

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First-Principles Design of a Deep-Ultraviolet Nonlinear-Optical Crystal from KBe2BO3F2 to NH4Be2BO3F2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2015-10-28 00:00:00 , DOI: 10.1021/acs.inorgchem.5b01991
Lei Kang _{1,

2} , Siyang Luo ₁ , Guang Peng ₃ , Ning Ye ₃ , Yicheng Wu ₁ , Chuangtian Chen ₁ , Zheshuai Lin ₁

Affiliation

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.

中文翻译：

从KBe ₂ BO ₃ F ₂到NH ₄ Be ₂ BO ₃ F ₂的深紫外非线性光学晶体的第一性原理设计

到目前为止，KBe ₂ BO ₃ F ₂（KBBF）是唯一可以实际应用于深紫外线（DUV）区域的非线性光学（NLO）材料。为了克服其在晶体生长中的分层趋势，此处采用计算机辅助材料设计系统来设计新的KBBF类似物，氟硼酸氨铍（NH ₄ Be ₂ BO ₃ F ₂，ABBF）。第一性原理计算表明，ABBF具有非常接近KBBF的NLO性能，因此具有良好的DUV NLO性能。此外，由于各层之间的化学键较强，与KBBF相比，ABBF具有更好的生长习性。经过合成，ABBF将是非常有前途的DUV NLO材料。

更新日期：2015-10-28

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