The In chains formed on Si(111) substrates are a prototypical example of a quasi-one dimensional (1D) metal [1, 2]. This system is ideally suited for 1D transport studies, see, e. g., [3, 4], since the In surface-state bands are located almost completely inside the Si band gap.
We calculate the electron transport properties of the Si(111)-(4x1)In system with and without defects. A detailed analysis regarding the influence of these defects on the transport properties and the density of states is presented. It is shown that although defects give rise to an increased density of states the transmittance is reduced drastically. The effects of the modified chain geometry and the impact of adatoms are calculated separately and are discussed in terms of the modification of transport channels and scattering.
The transport calculations are based on the ground-state electronic structure obtained by DFT and a plane-wave representation. This is combined with a Green's function formalism based on maximally localized Wannier functions in order to ensure highly accurate and reliable results [5].
References:
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