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Sr5Ga8O3S14: A Nonlinear Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap.
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-07-02 , DOI: 10.1021/acs.inorgchem.0c01111 Ruiqi Wang 1 , Yangwu Guo 2 , Xian Zhang 3 , Yi Xiao 1 , Jiyong Yao 2 , Fuqiang Huang 1, 4, 5
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-07-02 , DOI: 10.1021/acs.inorgchem.0c01111 Ruiqi Wang 1 , Yangwu Guo 2 , Xian Zhang 3 , Yi Xiao 1 , Jiyong Yao 2 , Fuqiang Huang 1, 4, 5
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Sr5Ga8O3S14, which is a novel nonlinear optical oxysulfide, was discovered via solid-state reaction. The compound crystallizes in noncentrosymmetric space group P21212 (No. 18) of the orthorhombic system. The crystal structure is derived from the melilite structure and composed of anionic 
layers intercalated by Sr2+ cations. The anionic layers are constructed by [GaOS3]5– and [GaS4]5– tetrahedra via either corner sharing or edge sharing, while typical melilite only features edge-sharing mode. Because of the existence of electronegative O atoms, it possesses a large band gap (3.9 eV) with a wide transparent region of 0.3–13.4 μm. It exhibits second-harmonic-generation response, which is 0.8 times that of the reference AgGaS2 (AGS) in the particle size range of 20–41 μm under laser irradiation at a wavelength of 2.09 μm laser. Density functional theory calculations indicate that the band edges are mainly composed of the Ga–S bond orbitals, with little participation of O 2p near the valence band maximum.
中文翻译：
Sr5Ga8O3S14：具有由陨石衍生的结构和宽带隙的非线性光学氧化硫。
通过固相反应发现了一种新型的非线性光学氧化硫Sr 5 Ga 8 O 3 S 14。该化合物在正交晶系的非中心对称空间群P 2 1 2 1 2（No. 18）中结晶。晶体结构衍生自莫来石结构，由夹有Sr 2+阳离子的阴离子层组成。阴离子层由[GaOS 3 ] 5–和[GaS 4 ] 5–构成通过角共享或边缘共享实现四面体，而典型的melilite仅具有边缘共享模式。由于存在负电性O原子，它具有较大的带隙（3.9 eV）和0.3-13.4μm的宽透明区域。它显示出二次谐波产生响应，在波长为2.09μm的激光照射下，在20-41μm的粒径范围内，它是参比AgGaS 2（AGS）的0.8倍。密度泛函理论计算表明，能带边缘主要由Ga–S键轨道组成，在价带最大值附近几乎没有O 2p的参与。
更新日期：2020-07-20
layers intercalated by Sr2+ cations. The anionic layers are constructed by [GaOS3]5– and [GaS4]5– tetrahedra via either corner sharing or edge sharing, while typical melilite only features edge-sharing mode. Because of the existence of electronegative O atoms, it possesses a large band gap (3.9 eV) with a wide transparent region of 0.3–13.4 μm. It exhibits second-harmonic-generation response, which is 0.8 times that of the reference AgGaS2 (AGS) in the particle size range of 20–41 μm under laser irradiation at a wavelength of 2.09 μm laser. Density functional theory calculations indicate that the band edges are mainly composed of the Ga–S bond orbitals, with little participation of O 2p near the valence band maximum.
中文翻译：
Sr5Ga8O3S14：具有由陨石衍生的结构和宽带隙的非线性光学氧化硫。
通过固相反应发现了一种新型的非线性光学氧化硫Sr 5 Ga 8 O 3 S 14。该化合物在正交晶系的非中心对称空间群P 2 1 2 1 2（No. 18）中结晶。晶体结构衍生自莫来石结构，由夹
有Sr 2+阳离子的阴离子层组成。阴离子层由[GaOS 3 ] 5–和[GaS 4 ] 5–构成通过角共享或边缘共享实现四面体，而典型的melilite仅具有边缘共享模式。由于存在负电性O原子，它具有较大的带隙（3.9 eV）和0.3-13.4μm的宽透明区域。它显示出二次谐波产生响应，在波长为2.09μm的激光照射下，在20-41μm的粒径范围内，它是参比AgGaS 2（AGS）的0.8倍。密度泛函理论计算表明，能带边缘主要由Ga–S键轨道组成，在价带最大值附近几乎没有O 2p的参与。
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