On the ordering in new low gap semiconductors: PtSnS, PtSnSe, PtSnTe. Experimental and DFT studies

Richard Weihrich (1) , Daniel Kurowski (1) , Andrea C. Stückl (1) , Samir F. Matar (2) , Franz Rau (1) , Thomas Bernert (1)

1 Institut für Anorganische Chemie
2 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

The crystallographic and electronic structures of PtSnS, PtSnSe and PtSnTe were investigated by X-ray structure analysis and density functional theory (DFT) calculations. Conductivity measurements and diffraction patterns show semiconducting ordered pyrite type related compounds containing SnX (X=S, Se, Te) entities. A scheme is presented to model ordered variants according to the relative orientation of the XY dumbbells. ..

Mots clés: Platinum chalcogenide semiconductors; Pyrite structure; Ordering variants; Electronic structure

Domaines: Matériaux

Richard Weihrich, Daniel Kurowski, Andrea C. Stückl, Samir F. Matar, Franz Rau, et al.. On the ordering in new low gap semiconductors: PtSnS, PtSnSe, PtSnTe. Experimental and DFT studies. Journal of Solid State Chemistry, 2004, 177 (7), pp.2591-2599. ⟨10.1016/j.jssc.2004.03.031⟩. ⟨hal-00154469⟩