Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 247, Issue 9, Pages 2195-2201Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201046059
Keywords
II-VI semiconductors; density-functional theory; defect levels; spintronics
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Funding
- DFG [SPP-1165]
- DAAD/PPP Hong Kong-Germany
- National Basic Research Program of China [2006CB933000]
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We employ density-functional theory (DFT) within the generalized-gradient approximation (GGA) to investigate the formation energies, electronic structure, and magnetic properties of N impurities in zinc oxide (ZnO) nanowires. While the subsurface position is the preferential site for the N dopants in bare nanowires, upon hydrogen passivation N atoms segregate to surface sites. Additionally we show that the defect levels in these ultra-thin wires are deeper than the ones in bulk ZnO, suggesting strong quantum dimensional effects. Finally we investigate the possibility of ferromagnetism induced by N in ZnO nanowires. Our spin-polarized calculations show that, although N introduces a small net magnetic moment in ZnO, the interaction between N dopants is weak and strongly dependent on the N position. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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