RbSe3B2O9(OH) and CsSe3B2O9(OH): one dimensional boroselenite-based anionic frameworks with second harmonic generation properties
RbSe3B2O9(OH) and CsSe3B2O9(OH): one dimensional boroselenite-based anionic frameworks with second harmonic generation properties
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RbSe3B2O9(OH) 和 CsSe3B2O9(OH)：具有二次谐波产生特性的一维硼硅酸盐基阴离子骨架
DOI：
10.1039/c8dt00390d
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发表时间：
2018
影响因子：
4
通讯作者：
Mao Jiang-Gao
中科院分区：
文献类型：
--
作者：
Zhang Jian-Han;Wang Qi-Bing;Chen Chun-Le;Luo Ju-Xiang;Hu Chun-Li;Song Jun-Ling;Mao Jiang-Gao
用传统的固相法合成了两种新的碱性硼硒矿RbSe3B2O9(OH)和CsSe3B2O9(OH)。单晶X射线衍射研究表明，它们是等晶的，并采用了一种新的结构，结晶在非中心对称的空间群P212121中。光学漫反射光谱研究强调，RbSe3B2O9(OH)和CsSe3B2O9(OH)都是间接光学跃迁，其值分别为3.79和4.17 eV。光学分析表明，这两种化合物在0.38.5μm范围内都有一个宽的透明窗口。此外，RbSe3B2O9(OH)具有较弱的二次谐波响应，而CsSe3B2O9(OH)的二次谐波响应是KH2PO4的0.8倍。我们还进行了能带结构、态密度以及线性和非线性光学性质的理论计算，以深入了解电子结构与其光学性质之间的关系。
Two new alkali boroselenites RbSe3B2O9(OH) and CsSe3B2O9(OH) have been synthesized by traditional solid-state reactions. Single-crystal X-ray diffraction study indicated that they are isostructural and adopt a new type of structure, which crystallizes in the noncentrosymmetric space group P212121. Optical diffuse reflectance spectrum studies emphasized that both are indirect optical transitions with values of 3.79 and 4.17 eV for RbSe3B2O9(OH) and CsSe3B2O9(OH), respectively. Optical analysis revealed a broad transparency window in the 0.3–8.5 μm region for both compounds. In addition, RbSe3B2O9(OH) featured a relatively weak second-harmonic-generation response, and for CsSe3B2O9(OH), the response is 0.8-times that of KH2PO4. Theoretical calculations of band structure, density of state, and linear and nonlinear optical properties were also performed to get insight into the relationships between electronic structures and their optical properties.