Synthesis, crystal and electronic structures, and nonlinear optical properties of Y$_4$Si$_3$S$_{12}$
Bardelli, Stefano Ye, Zhengyang Wang, Fei
Bardelli, Stefano
Ye, Zhengyang
Wang, Fei
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2022-03-21
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Article
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Preprint
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Acentric sulfide,DFT calculations,Y4Si3S12,Semiconductors
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S. Bardelli, Z. Ye, F. Wang, B. Zhang, J. Wang, Z. Anorg. Allg. Chem. 2022, e202100388.
Abstract
A new acentric sulfide Y$_4$Si$_3$S$_{12}$ was grown by a high temperature vapor transport reaction. The crystal structure of Y$_4$Si$_3$S$_{12}$ was determined by single crystal X-ray diffraction. Y$_4$Si$_3$S$_{12}$ is isostructural to La$_4$Ge$_3$S$_{12}$. The three dimensional structure of Y$_4$Si$_3$S$_{12}$ is constructed by [Y1S$_7$] augmented triangular prisms, [Y2S$_6$] triangular prisms and [SiS$_4$] tetrahedra through sharing vertices and edges. Y$_4$Si$_3$S$_{12}$ is revealed as an indirect bandgap semiconductor with a calculated bandgap of 2.1 eV, which is close to 2.5(1) eV experimentally measured by UV-Vis. The Y−S interactions and Si−S interactions are predicated to be strong ionic bonds and covalent bonds, respectively, by electron localization function coupled with crystal orbital Hamilton population calculations. Y$_4$Si$_3$S$_{12}$ is verified by DFT calculations to have moderate birefringence, with incident 1900 nm laser, Δn=0.09. DFT calculations also predicted that Y$_4$Si$_3$S$_{12}$ possesses moderate second harmonic generation response with χ$^{111}$=15.03 pm/V. The nonlinear optical properties of Y$_4$Si$_3$S$_{12}$ are mainly contributed by Y−S interactions revealed by DFT calculations.
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Wiley
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Zeitschrift für anorganische und allgemeine Chemie;2021
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0044-2313