title: Design of a new family of inorganic compounds Ae2F2SnX3 (Ae = Sr, Ba; X = S, Se) using rock salt and fluorite 2D building blocks.
abstract: We could predict the structure of a new family of compounds Ae(2)F(2)SnX(3) (Ae = Sr, Ba; X = S, Se) from the stacking of known 2D building blocks of the rock salt and fluorite types. With a high-temperature ceramic method we have then succeeded to synthesize the four compounds Ba(2)F(2)SnS(3), Ba(2)F(2)SnSe(3), Sr(2)F(2)SnS(3), and Sr(2)F(2)SnSe(3). The structure refinements from X-ray powder diffraction patterns have confirmed the structure predictions and showed their good accuracy. The structure of the four compounds results from the alternated stacking of fluorite [Ae(2)F(2)] (Ae = Sr, Ba) and distorted rock salt [SnX(3)] (X = S, Se) 2D building blocks. As shown by band structure calculations, these blocks behave as a charge reservoir and a charge acceptor, respectively. Sr(2)F(2)SnS(3) and Ba(2)F(2)SnS(3) are transparent with optical gaps of 3.06 and 3.21 eV, respectively. However, an attempt to obtain a transparent conductor by substituting Ba per La in Ba(2)F(2)SnS(3) was unsuccessful.
authors.affiliation: Institut des Matériaux Jean Rouxel, UMR 6502 CNRS - Université de Nantes, 2 rue de la Houssinière, 44322 Nantes Cedex 1, France.
authors.forename: Houria
authors.initials: H
authors.lastname: Kabbour
authors.forename: Laurent
authors.initials: L
authors.lastname: Cario
authors.forename: Michel
authors.initials: M
authors.lastname: Danot
authors.forename: Alain
authors.initials: A
authors.lastname: Meerschaut