N-doped ZnO nanowires : Surface segregation, the effect of hydrogen passivation and applications in spintronics
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Author(s)
Related Research Unit(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 2195-2201 |
| Journal / Publication | Physica Status Solidi (B) Basic Research |
| Volume | 247 |
| Issue number | 9 |
| Publication status | Published - Sept 2010 |
Link(s)
Abstract
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
Citation Format(s)
N-doped ZnO nanowires: Surface segregation, the effect of hydrogen passivation and applications in spintronics. / Xu, Hu; Rosa, A. L.; Frauenheim, Th. et al.
In: Physica Status Solidi (B) Basic Research, Vol. 247, No. 9, 09.2010, p. 2195-2201.
In: Physica Status Solidi (B) Basic Research, Vol. 247, No. 9, 09.2010, p. 2195-2201.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
