N-doped ZnO nanowires : Surface segregation, the effect of hydrogen passivation and applications in spintronics

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Original languageEnglish
Pages (from-to)2195-2201
Journal / PublicationPhysica Status Solidi (B) Basic Research
Issue number9
Publication statusPublished - Sept 2010


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, althoughNintroduces a small net magnetic moment in ZnO, the interaction between N dopants is weak and strongly dependent on the N position. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Research Area(s)

  • Defect levels, Density-functional theory, II-VI semiconductors, Spintronics