具有宽带隙和大静态介电极化系数的深紫外非线性光学材料：Na6Si3F18†

IF 5.2 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Advances Pub Date : 2024-11-13 DOI:10.1039/D4MA00973H

Changcheng Tang, Xingxing Jiang, Xiuyu Wu, Yuechen Gong, Chao Yang, Ruixin Guo, Panpan Wang, Yongming Huang, Dakun Zhou, Huaiming Chen and Zheshuai Lin

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引用次数: 0

摘要

采用水热法合成了一种硅基非中心对称（NC）深紫外（DUV）非线性光学材料Na6Si3F18。Na6Si3F18具有一个[SiNa9F42]基团，该基团由一个孤立的[SiF6]八面体和九个扭曲的[NaF6]八面体相互连接形成一个凝聚的三维结构，有利于提高静态介电极化系数，计算结果为石英的4.3倍。第一原理计算表明，Na6Si3F18具有10.45 eV （~ 118.76 nm）的大带隙，它来源于[SiF6]基团和[NaF6]基团，比SrB4O7的带隙大。Na6Si3F18在P321空间群中结晶，是一种有潜力的DUV非线性光学晶体，加入了周期性相位匹配技术，可以为全固态激光器突破120 nm的壁。

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A deep-ultraviolet nonlinear-optical material with a wide bandgap and large static dielectric polarizability coefficient: Na6Si3F18†

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A deep-ultraviolet nonlinear-optical material with a wide bandgap and large static dielectric polarizability coefficient: Na6Si3F18†

A silicon-based noncentrosymmetric (NC) deep-ultraviolet (DUV) nonlinear optical material, Na₆Si₃F₁₈, has been synthesized through a hydrothermal method. Na₆Si₃F₁₈ possesses a [SiNa₉F₄₂] group, which is constructed by an isolated [SiF₆] octahedron and nine distorted [NaF₆] octahedra interconnected with one another to form a condensed 3D structure, which is beneficial to increase the static dielectric polarizability coefficient, which was calculated to be 4.3 times that of quartz. The first-principles calculations indicate that Na₆Si₃F₁₈ possesses a very large bandgap of 10.45 eV (∼118.76 nm), which originates from the [SiF₆] group and [NaF₆] group and is larger than that of SrB₄O₇. Na₆Si₃F₁₈ crystalizes in the P321 space group, and is a potential DUV nonlinear optical crystal with the addition of periodic phase match technology, which could break through the wall of 120 nm for all-solid-state lasers.