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Ba 2 In 2 Q 5 ( Q = S, Se): Synthesis, Crystal Structures, Electronic Structures, and Optical Properties
Author(s) -
Gao Wenhui,
Wu Kui,
Lai Kangrong,
Yang Zhihua,
Pan Shilie
Publication year - 2015
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201500113
Subject(s) - isostructural , orthorhombic crystal system , raman spectroscopy , crystallography , ternary operation , crystal structure , space group , chemistry , diffuse reflection , spectral line , band gap , x ray crystallography , physics , diffraction , condensed matter physics , optics , programming language , computer science , astronomy
Abstract Two ternary metal chalcogenides, Ba 2 In 2 Q 5 ( Q = S, Se) were successfully synthesized by solid‐state reactions. They are isostructural and crystallize in the orthorhombic space group Pbca (no. 61). Both of them have a similar three‐dimensional (3D) framework structure, which is composed of [In Q 4 ] ( Q = S, Se) tetrahedra that are alternatingly connected on layer in the ab plane, with Ba 2+ cations arranged between In–S or In–Se layers for electric charge balance. The measured Raman and IR spectra show that title compounds have broad transparency range up to 20 μm. From the UV/Vis/NIR diffuse reflectance spectra, it can be seen that the bandgaps of Ba 2 In 2 S 5 and Ba 2 In 2 S 5 are 2.47 eV and 2.12 eV, which are larger than these of the calculation values (Ba 2 In 2 S 5 , 2.362 eV and Ba 2 In 2 Se 5 , 1.908 eV), respectively. The calculated partial densities of states indicate that the bandgaps are determined by the interaction of S‐3p and In‐5s (Ba 2 In 2 S 5 ) or Se‐4p and In‐5s (Ba 2 In 2 Se 5 ), respectively. The calculated birefringences (Δ n ) are about 0.03 (Ba 2 In 2 S 5 ) and 0.05 (Ba 2 In 2 Se 5 ) as the wavelength above 1 μm, respectively.