The structural and electronic properties of tin oxide nanowires: An ab initio investigation

Joelson Cott Garcia, L. V.C. Assali, J. F. Justo

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)13382-13387
Number of pages6
JournalJournal of Physical Chemistry C
Volume116
Issue number24
DOIs
StatePublished - Jun 21 2012

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