Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 324, Issue 13, Pages 2153-2157Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2012.02.035
Keywords
Band gap reduction; Magnetism; ZnO; Density functional theory; Formation energy; Binding energy
Funding
- research foundation of Heze University [XY10CL01]
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By employing a density functional theory plane-wave pseudopotential method, we investigated band gap reduction and magnetism as well as electronic structures of (Cu, S)-codoped ZnO. Our calculations indicated that Cu and/or S-doped ZnO can reduce the band gap of ZnO. The (Cu, S)-codoped ZnO has a large band gap reduction of 0.37 eV, two times larger than that in Cu-doped ZnO. S atom has no contribution for the total magnetic moment of (Cu, S)-codoped ZnO, whereas it plays a central role in spin-polarizing of both Cu and S dopants due to strong coupling between Cu 3d and S 3p states. This would offer a new strategy for designing narrow band gap devices with magnetism. (C) 2012 Elsevier B.V. All rights reserved.
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