Abstract
AbstractWe report the properties of ordered ZnOx S1–x alloys calculated in various structures (CuAu–I, Cu3Au, Luzonite and Famatinite) using a first‐principles total‐energy formalism based on the hybrid full‐potential augmented plane‐wave plus local orbitals (APW + lo) method, within the local‐density approximation (LDA). The calculated band gaps of the alloys are direct and range from 0.49 for O‐rich to 1.55 eV for S‐rich ZnOx S1–x . The non linear variation of the band gap energy is related to the large electronegativity difference between O and S. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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