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

We compute the electron transmission through different types of dangling-bond wire on Si(100)-H (2 × 1). Recent progress in the construction of atomic-size interconnects (Weber et al 2012 Science 335 64) shows the possibility to achieve atomic-size circuits via atomic-size wires using silicon surfaces. Hence, electron transport through quasi-1D Si-based structures is a compelling reality. Prior to these achievements, wires formed by controlled desorption of passivating H atoms off the monohydride Si(100) surface have been shown to be subject to 1D correlations and instabilities (Hitosugi et al 1999 Phys. Rev. Lett. 82 4034). The present calculations are based on density functional theory and evaluate the electron transmission though the minimum-energy 1D structures that can be formed when creating dangling-bonds on Si(100)-(2 × 1)-H. The purpose of this study is twofold: (i) to assess the transport properties of these atomic-size wires in the presence of 1D instabilities; (ii) to provide a fingerprint for experimental identification of the instability through the transport characteristics of the wires. To these aims, we evaluate the electron transport through the wires in the absence of instabilities, in the presence of distortions (Jahn-Teller instabilities) and in the presence of magnetic instabilities (ferro- and antiferro-ordering). We find that instabilities substantially reduce the transport capabilities of dangling-bond wires leading to transmissions that vary so differently with electron energy that an unambiguous identification of the wire type should be accessible in transport experiments.