Calculation of the quantum conductance of silicon-doped carbon wire nanojunctions using the phase field matching theory and the tight-binding model

Details Calculation of the quantum conductance of silicon-doped carbon wire nanojunctions using the phase field matching theory and the tight-binding model Calculation of the quantum conductance of silicon-doped carbon wire nanojunctions using the phase field matching theory and the tight-binding model

2012-04-19

arxiv.org/abs/1204.4287v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

In the present work we provide the generalization of the phase field matching theory (PFMT) for the multi-scattering processes of the electronic excitations in a atomic wire nanojunctions. In the framework of the described theoretical approach, the model electronic dynamics of the considered systems are employed within the tight-binding approximation. Despite of using already determined tight-binding Hamiltonian parameters, we modify the Harrison parameters and show that covalent low-coordinated atomic wire systems can be described within the two-center approximation with a high accuracy, comparing to the first principle results. As a implementation of our model calculations, we determine the total electronic conductance of the silicon doped carbon atomic wires. The numerical analysis yields additionally the deep discussion of the propagating and evanescent fields as well as the full description of the transmission and reflection probabilities, familiar in the Landauer-B\"uttiker formalism. On the basis of obtained results we show that apart of the infinite periodic diatomic silicon-carbide atom wires, its finite implementations can exhibit a non-zero electronic conductance. Additionally, we discuss various non-periodic arrangements of the carbon and silicon atoms in the scattering region. In a result we note that the conductance of these purely one-dimensional nanostuctures is a strong function of its structural properties.

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