Anion substitution in zinc chalcogenides

✍ Scribed by Karl Jug; Viatcheslav A. Tikhomirov

• Book ID: 102305776
• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 98 KB
• Volume: 27
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20415

✦ Synopsis

Abstract

Anion substitution effects on the structure and energy of zinc chalcogenides were studied with the semiempirical molecular orbital method MSINDO. Cyclic clusters of different sizes were chosen as model systems. The convergence of the bulk properties of the perfect clusters with increasing cluster size was tested. Single and multiple substitution of oxygen atoms in zinc oxide by sulfur and of sulfur atoms in zinc sulfide by oxygen served to determine the energetics of substitution for these two cases. It was found that the substitution of oxygen by sulfur in ZnO is easier than the substitution of sulfur by oxygen in ZnS in agreement with experimental results. The interaction between two oxygen atoms vs. two selenium atoms in zinc sulfide was investigated. Oscillations of the cluster energy in dependence of the distance between the two doping atoms were observed. These are explained by the relative sites of the doping atoms in the crystal lattice. The magnitude of the oscillations is smaller in ZnS:Se than in ZnS:O, because the difference between the anion radii of S^2‐^ and Se^2‐^ is smaller than between S^2‐^ and O^2‐^. This is also reflected in the band gap. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1088–1092, 2006