M2B10O14F6 (M=Ca, Sr): The First Two Noncentrosymmetric Alkaline-Earth Fluorooxoborates as the Promising Next-Generation Deep-Ultraviolet Nonlinear Optical Materials,Journal of the American Chemical Society

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M2B10O14F6 (M=Ca, Sr): The First Two Noncentrosymmetric Alkaline-Earth Fluorooxoborates as the Promising Next-Generation Deep-Ultraviolet Nonlinear Optical Materials
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2018-03-08 , DOI: 10.1021/jacs.8b01263
Min Luo ₁ , Fei Liang _{2,

3} , Yunxia Song _{1,

3} , Dan Zhao ₄ , Feng Xu _{1,

3} , Ning Ye ₁ , Zheshuai Lin ₂

Affiliation

Two novel noncentrosymmetric alkaline earth fluorooxoborates, M2B10O14F6 (M = Ca, Sr), were synthesized and characterized. Both of these two isostructural compounds had layered [B5O7F3]∞ structures with large second harmonic generation (SHG) responses ranging from 2.3 to 2.5 × KH2PO4 (KDP) and short UV absorption edges (<200 nm). The first-principles calculation demonstrated that their nonlinear optical (NLO) properties were superior to those of KBe2BO3F2 (KBBF). In contrast to the alkali fluorooxoborates, these two fluorooxoborates showed not only remarkable stability against air and moisture but also high thermal stability. Therefore, M2B10O14F6 (M = Ca, Sr) should be promising deep-ultraviolet (DUV) NLO materials.

中文翻译：

M2B10O14F6 (M=Ca, Sr)：前两种非中心对称碱土氟氧硼酸盐作为有前途的下一代深紫外非线性光学材料

合成并表征了两种新型非中心对称碱土氟硼酸盐 M2B10O14F6（M = Ca、Sr）。这两种同构化合物都具有分层的 [B5O7F3]∞ 结构，具有大的二次谐波产生 (SHG) 响应范围从 2.3 到 2.5 × KH2PO4 (KDP) 和短的紫外吸收边 (<200 nm)。第一性原理计算表明，它们的非线性光学 (NLO) 性能优于 KBe2BO3F2 (KBBF)。与碱性氟氧硼酸盐相比，这两种氟氧硼酸盐不仅对空气和湿气表现出显着的稳定性，而且还具有高热稳定性。因此，M2B10O14F6 (M = Ca, Sr) 应该是很有前途的深紫外 (DUV) NLO 材料。

更新日期：2018-03-08

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