TY - JOUR
T1 - The structural and electronic properties of tin oxide nanowires
T2 - An ab initio investigation
AU - Cott Garcia, Joelson
AU - Assali, L. V.C.
AU - Justo, J. F.
PY - 2012/6/21
Y1 - 2012/6/21
N2 - We performed an ab initio investigation on the properties of rutile tin oxide (SnO x) nanowires. We computed the wire properties determining the equilibrium geometries, binding energies, and electronic band structures for several wire dimensions and surface facet configurations. The results allowed us to establish scaling laws for the structural properties, in terms of the nanowire perimeters. The results also showed that the surface states control most of the electronic properties of the nanowires. Oxygen incorporation in the nanowire surfaces passivated the surface-related electronic states, and the resulting quantum properties and scaling laws were fully consistent with electrons confined inside the nanowire. Additionally, oxygen incorporation in the wire surfaces generated an unbalanced concentration of spin up and down electrons, leading to magnetic states for the nanowires.
AB - We performed an ab initio investigation on the properties of rutile tin oxide (SnO x) nanowires. We computed the wire properties determining the equilibrium geometries, binding energies, and electronic band structures for several wire dimensions and surface facet configurations. The results allowed us to establish scaling laws for the structural properties, in terms of the nanowire perimeters. The results also showed that the surface states control most of the electronic properties of the nanowires. Oxygen incorporation in the nanowire surfaces passivated the surface-related electronic states, and the resulting quantum properties and scaling laws were fully consistent with electrons confined inside the nanowire. Additionally, oxygen incorporation in the wire surfaces generated an unbalanced concentration of spin up and down electrons, leading to magnetic states for the nanowires.
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U2 - 10.1021/jp300793e
DO - 10.1021/jp300793e
M3 - Article
AN - SCOPUS:84863306418
SN - 1932-7447
VL - 116
SP - 13382
EP - 13387
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 24
ER -