Diffusion of a polaron in dangling bond wires on Si(001)

TL;DR

This study uses molecular dynamics simulations to analyze how polarons move in dangling bond wires on Si(001), revealing their diffusion behavior and stability at room temperature.

Contribution

It provides the first detailed simulation-based analysis of polaron diffusion barriers and temperature effects in dangling bond wires on silicon.

Findings

Polaron diffusion is observable at room temperature.

Polarons remain localized even at high temperatures.

Diffusion barriers are quantified through simulations.

Abstract

Injecting charge into dangling bond wires on Si(001) has been shown to induce polarons, which are weakly coupled to the underlying bulk phonons. We present elevated temperature tight binding molecular dynamics simulations designed to obtain a diffusion barrier for the diffusive motion of these polarons. The results indicate that diffusion of the polarons would be observable at room temperature, and that the polarons remain localised even at high temperatures.