Elastic transport through dangling-bond silicon wires on H passivated Si(100)

TL;DR

This study investigates electron transport in finite dangling-bond silicon wires on H-passivated Si(100), revealing how wire size and magnetic states influence transmission properties using density functional theory and Wannier functions.

Contribution

It introduces a detailed computational analysis of electron transmission in finite dangling-bond silicon wires, incorporating magnetic states and wire discretization effects.

Findings

Transmission varies with wire size and magnetic configuration.

Discretization leads to distinctive transmission fingerprints.

Wannier functions provide insights into scattering processes.

Abstract

We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wire with passivating H atoms. The calculations are performed using density functional theory in a non-periodic geometry along the conduction direction. We also use Wannier functions to analyze our results and to build an effective tight-binding Hamiltonian that gives us enhanced insight in the electron scattering processes. We evaluate the transmission to the different solutions that are possible for the dangling-bond wires: Jahn-Teller distorted ones, as well as antiferromagnetic and ferromagnetic ones. The discretization of the electronic structure of the wires due to their finite size leads to interesting transmission properties that are fingerprints of the wire nature.