The structural and electronic properties of tin oxide nanowires: an {\it ab initio} investigation

TL;DR

This study uses ab initio methods to analyze the structural, electronic, and magnetic properties of rutile tin oxide nanowires, revealing surface state effects, scaling laws, and induced magnetism.

Contribution

It provides new insights into how surface states and oxygen passivation influence the properties of SnO2 nanowires, including their electronic and magnetic behavior.

Findings

Surface states dominate electronic properties

Oxygen passivation suppresses surface electronic states

Oxygen incorporation induces magnetic states

Abstract

We performed an {\it 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 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.