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N‐doped ZnO nanowires: Surface segregation, the effect of hydrogen passivation and applications in spintronics
Author(s) -
Xu Hu,
Rosa A. L.,
Frauenheim Th.,
Zhang R. Q.
Publication year - 2010
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.201046059
Subject(s) - passivation , nanowire , spintronics , dopant , materials science , density functional theory , ferromagnetism , doping , magnetic moment , condensed matter physics , magnetic semiconductor , impurity , hydrogen , nanotechnology , optoelectronics , computational chemistry , chemistry , layer (electronics) , physics , organic chemistry
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.