Elastic transport through dangling-bond silicon wires on H passivated Si(100)
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.
Keywords
Cite
@article{arxiv.1206.2154,
title = {Elastic transport through dangling-bond silicon wires on H passivated Si(100)},
author = {Mikaël Kepenekian and Frederico D. Novaes and Roberto Robles and Serge Monturet and Hiroyo Kawai and Christian Joachim and Nicolás Lorente},
journal= {arXiv preprint arXiv:1206.2154},
year = {2015}
}