Preparation, structures, and band gaps of RbInS2 and RbInSe2

摘要

The two compounds RbInS2 and RbInSe2 have been synthesized at 773 K by means of the reactive flux method. These isostructural compounds crystallize in space C2/c group C2/c of the monoclinic system with 16 formula units in a cell at 153 K of dimensions a = 11.0653(7) angstrom, b = 11.0643(7) angstrom, c = 15.5796(9) angstrom, and beta = 100.244(1)degrees for RbInS2, and a = 11.477(3) angstrom, b = 11.471(3) angstrom, c = 16.186(6) angstrom, and beta = 100.16(2)degrees for RbInSe2. The In atoms are four-coordinated. The structure consists of two-dimensional (2)(infinity) [In Q(2)(-)] (Q = S, Se) layers perpendicular to [001] separated from the Rb+ cations. Adamantane-like In(4)Q(10) units are connected by common corners to form the layers. Band structure calculations indicate that these compounds are direct band-gap semiconductors with the smallest band gap at the Gamma point. The calculated band gaps are 2.8 eV for RbInS2 and 2.0 eV for RbInSe2, values that are consistent with the colors of the compounds. (c) 2005 Elsevier Inc. All rights reserved.