Quantum conductance of silicon-doped carbon wire nanojunctions

TL;DR

This paper investigates the quantum conductance of silicon-doped carbon wire nanojunctions using an advanced phase field matching theory and tight-binding method, revealing how atomic configurations influence electronic transport.

Contribution

It introduces a generalized phase field matching approach combined with tight-binding parameters optimized against DFT results for analyzing complex nanojunctions.

Findings

Ordered silicon-carbon configurations affect conductance.

Substitutional disorder suppresses quantum conductance.

The phase field matching theory efficiently models complex nanojunctions.

Abstract

The unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the multi-scattering processes of the electronic excitations at the nanojunction, and the use of the tight-binding method. Our calculations of the electronic band structures for carbon, silicon and diatomic silicon carbide, are matched with the available corresponding density functional theory results to optimize the required tight-binding parameters. The silicon and carbon atoms are treated on the same footing by characterizing each with their corresponding orbitals. Several types of nanojunctions are analyzed to sample their behavior under different atomic configurations. We calculate for each nanojunction the individual contributions to the quantum conductance for the propagating $\sigma$, $\pi$, and $\sigma^{*}$ electrons incident from the carbon leads. The calculated results show a number of remarkable features, which include the influence of the ordered periodic configurations of silicon-carbon pairs, and the suppression of the quantum conductance due to minimum substitutional disorder and to artificially organized symmetry on these nanojunctions. Our results also demonstrate that the phase field matching theory is an efficient tool to treat the quantum conductance of complex molecular nanojunctions.