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Journal of Materials Science
Published in: Journal of Materials Science 6/2007

01-03-2007 | Nonstoichiometric Compounds

Optical band gap in the system ZnO1 – x S x . An experimental and quantum chemical study

Authors: S. Locmelis, C. Brünig, M. Binnewies, A. Börger, K. D. Becker, T. Homann, T. Bredow

Published in: Journal of Materials Science | Issue 6/2007

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Abstract

The synthesis of single crystalline and polycrystalline material is reported in the system ZnO1 – x S x . Substitution of oxygen by sulphur yields hexagonal wurtzite-type mixed crystals in the range 0 ≤ x ≤ 0.05. The cubic zincblende structure is observed for oxygen incorporation into ZnS for 0.96 ≤ x ≤ 1. At intermediate compositions, the system is two-phase. For both types of anion substitution, the band gap energies, as determined from optical transmission and remission experiments, are found to decrease from the pure end members. Quantum chemical calculations at density functional level identify local structural changes as the main factor responsible for the reduction of band gap energies.
previous article Stability and defect structure of spinels Li1 + x Mn2 − x O4 − δ : I. In situ investigations on the stability field of the spinel phase
next article Oxygen transport in La2-x Sr x NiO4+δ: membrane permeation and defect chemical modelling

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Metadata
Title
Optical band gap in the system ZnO1 – x S x . An experimental and quantum chemical study
Authors
S. Locmelis
C. Brünig
M. Binnewies
A. Börger
K. D. Becker
T. Homann
T. Bredow
Publication date
01-03-2007
Published in
Journal of Materials Science / Issue 6/2007
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-006-0415-y

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