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Two new ternary chalcogenides Ba2ZnQ3 (Q = Se, Te) with chains of ZnQ4 tetrahedra: syntheses, crystal structure, and optical and electronic properties

Abstract : Single crystals of Ba(2)ZnQ(3) (Q = Se, Te) were obtained by solid-state reactions at 1173 K. These isostructural compounds crystallize in the K2AgI3 structure type. The Zn atoms in this structure are coordinated to four Q atoms (2 Q1, 1 Q2, 1 Q3) and these form a distorted tetrahedron around each Zn atom. Each ZnQ(4) tetrahedron shares two corners with neighboring ZnQ(4) tetrahedra resulting in the formation of infinite chains of [ZnQ(4)(4-)] units. The absorption spectrum of a single crystal of Ba2ZnTe3 shows an absorption edge at 2.10(2) eV, consistent with the dark-red color of the crystals. From DFT calculations Ba2ZnSe3 and Ba2ZnTe3 are found to be semiconductors with electronic band gaps of 2.6 and 1.9 eV, respectively.
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https://hal.univ-lorraine.fr/hal-01531984
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Submitted on : Friday, June 2, 2017 - 11:27:50 AM
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Jai Prakash, Adel Mesbah, Jessica Beard, Dario Rocca, Sébastien Lebègue, et al.. Two new ternary chalcogenides Ba2ZnQ3 (Q = Se, Te) with chains of ZnQ4 tetrahedra: syntheses, crystal structure, and optical and electronic properties. Zeitschrift fur Naturforschung B, Verlag der Zeitschrift Fuer Naturforschung, 2016, 71 (5, SI), pp.425-429. ⟨10.1515/znb-2015-0226⟩. ⟨hal-01531984⟩

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