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A theoretical investigation of ZnO x S 1– x alloy band structure
Author(s) -
Rozale H.,
Beldi L.,
Bouhafs B.,
Ruterana P.
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200675147
Subject(s) - electronegativity , formalism (music) , band gap , plane wave , alloy , electronic band structure , local density approximation , atomic orbital , total energy , condensed matter physics , materials science , electronic structure , chemistry , crystallography , physics , quantum mechanics , metallurgy , art , musical , psychology , displacement (psychology) , visual arts , psychotherapist , electron
We report the properties of ordered ZnO x S 1– x alloys calculated in various structures (CuAu–I, Cu 3 Au, 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 ZnO x S 1– 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)