Artículos de revistas
The Structural and Electronic Properties of Tin Oxide Nanowires: An Ab Initio Investigation
Fecha
2012Registro en:
JOURNAL OF PHYSICAL CHEMISTRY C, WASHINGTON, v. 116, n. 24, supl. 1, Part 2, pp. 13382-13387, 44348, 2012
1932-7447
10.1021/jp300793e
Autor
Garcia, Joelson Cott
Assali, Lucy Vitoria Credidio
Justo Filho, João Francisco
Institución
Resumen
We performed an ab initio investigation on the properties of rutile tin oxide (SnOx) 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.