Sr5Ga8O3S14: A Nonlinear
Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap
Posted on 2020-07-02 - 15:07
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 [Ga8O3S14]∞210− 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.
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Wang, Ruiqi; Guo, Yangwu; Zhang, Xian; Xiao, Yi; Yao, Jiyong; Huang, Fuqiang (2020). Sr5Ga8O3S14: A Nonlinear
Optical Oxysulfide with Melilite-Derived Structure and Wide Band Gap. ACS Publications. Collection. https://doi.org/10.1021/acs.inorgchem.0c01111