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Sr5Ga8O3S14: A Nonlinear Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap
Wang, RQ; Guo, YW; Zhang, X; Xiao, Y; Yao, JY; Huang, FQ
2020-07-20
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
Issue14Pages:9944
SubtypeArticle
AbstractSr5Ga8O3S14, which is a novel nonlinear optical oxysulfide, was discovered via solid-state reaction. The compound crystallizes in noncentrosymmetric space group P2(1)2(1)2 (No. 18) of the orthorhombic system. The crystal structure is derived from the melilite structure and composed of anionic (2)(infinity)[Ga8O3S14](10-) 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 mu m. 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 mu m under laser irradiation at a wavelength of 2.09 mu m 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.
DOI10.1021/acs.inorgchem.0c01111
WOS KeywordTOTAL-ENERGY CALCULATIONS ; 2ND-HARMONIC GENERATION ; PHOTOCATALYTIC ACTIVITY ; THERMOELECTRIC PERFORMANCE ; CRYSTAL-STRUCTURE ; POLAR OXYSULFIDE ; WATER OXIDATION ; BICUSEO ; SUPERCONDUCTIVITY ; SRLAGA3S6O
Language英语
WOS Research AreaChemistry
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27898
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Wang, RQ,Guo, YW,Zhang, X,et al. Sr5Ga8O3S14: A Nonlinear Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap[J]. INORGANIC CHEMISTRY,2020(14):9944.
APA Wang, RQ,Guo, YW,Zhang, X,Xiao, Y,Yao, JY,&Huang, FQ.(2020).Sr5Ga8O3S14: A Nonlinear Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap.INORGANIC CHEMISTRY(14),9944.
MLA Wang, RQ,et al."Sr5Ga8O3S14: A Nonlinear Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap".INORGANIC CHEMISTRY .14(2020):9944.
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