KBiMS4 (M=Si, Ge): Synthesis, structure, and electronic structure |
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Authors: | Dajiang Mei Zheshuai Lin Jiyong Yao Peizhen Fu |
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Affiliation: | a Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China b Graduate University of Chinese Academy of Sciences, Beijing 100049, PR China |
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Abstract: | Two new bismuth sulfides KBiSiS4 and KBiGeS4 have been synthesized by means of the reactive flux method. They adopt the RbBiSiS4 structure type and crystallize in space group P21/c of the monoclinic system. The structure consists of (M=Si, Ge) layers separated by bicapped trigonal-prismatically coordinated K atoms. The M atom is tetrahedrally coordinated to four S atoms and the Bi atom is coordinated to a distorted monocapped trigonal prism of seven S atoms. The optical band gap of 2.25(2) eV for KBiSiS4 was deduced from the diffuse reflectance spectrum. From a band structure calculation, the optical absorption for KBiSiS4 originates from the layer. The Si 3p orbitals, Bi 6p orbitals, and S 3p orbitals are highly hybridized near the Fermi level. The orbitals of K have no contributions on both the upper of valence band and the bottom of conduction band. |
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Keywords: | Bismuth Sulfide Synthesis Crystal structure Optical Band structure |
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