期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 899, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2021.163255
关键词
Selenide; Alkali metal; Crystal structure; Nonlinear optics; Theoretical calculation
资金
- National Natural Science Foundation of China [21771159, 22071212]
- Qing Lan Project of Jiangsu Province of China
Two new noncentrosymmetric multinary selenides have been successfully synthesized via a high-temperature flux method, showing moderate second-harmonic generation responses. UV-vis-NIR spectroscopy measurements indicate optical band gaps of approximately 2.60 and 2.34 eV for the two compounds.
Two new noncentrosymmetric multinary selenides, (KBa0.5)In2Se4 (1) and (K0.58Ba0.71)(Ga0.89In1.11)Se-4 (2), have been synthesized using a high-temperature flux method at 1123 K. They crystallize in the tetragonal noncentrosymmetric space group 14cm with cell parameters: a = 8.0277(2), c = 6.7654(3) angstrom, V = 435.99(3) angstrom(3) for 1; a = 8.0296(4), c = 6.5403(9) angstrom, V = 421.68(7) angstrom(3) for 2 vs the orthorhombic centrosymmetric space group Fddd for BaIn2Se4. Their one-dimensional structures are constructed by [(MSe2)(-)](n) (M = Ga, In) chains composed of MSe4 tetrahedra via sharing edges, and K+/Ba2+ cation occupying the interchain cavities. They both show moderate second-harmonic generation responses about 0.5 x AgGaS2@2.1 mu m. UV-vis-NIR diffuse reflectance spectroscopy measurement shows that the optical band gaps of 1 and 2 are about 2.60 and 2.34 eV, respectively. Theoretical calculations are also carried out to analyze their electronic structures and optical properties. (C) 2021 Elsevier B.V. All rights reserved.
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