Schematic setup of one of the investigated nanowire structures. A silicon nanowire grown along the  direction is depicted with p-n-p doping profile. Substitutional boron (green sphere on line) is used to dope the semi-infinite periodic leads whereas the “scattering region” incorporates a phosphorus dopant (blue sphere on line).
The TiMeS flowchart shows the cross-platform of quantum transport implementation. The non-self-consistent step is indicated by the dark (blue on line) arrow. T and F stand for “true” and “false,” respectively.
Mean free path of locally oxidized Si nanowire (structure described in text) for the indicated basis sets and defect density n = 5 × 1019 cm−3 (mean distance between impurities ld = 9.6 nm). The energy range corresponds to the first valence sub-band of the electronic structure obtained with the double-zeta polarized basis set.
Transmission of holes across a silicon nanowire with a boron impurity for the indicated basis sets. The structure and the contraction scheme aredescribed in the text. The energy range corresponds to the first valence sub-band of the electronic structure obtained with the double-zeta polarized basis set.
Transmission properties of p-n-p junctions using (a) s31p31 and (b) s31p31d1 basis sets. Panels (c) and (d) show the transmission of the p-i-p junctions considering s31p31 and s31p31d1 orbital basis sets, respectively. The Fermi level is the reference energy.
Current-voltage characteristics of (a) p-n-p and (b) p-i-p junctions. Different orbital basis sets are compared for both structures. The scattered points show results based on the self-consistent T(E,VDS) and the lines correspond to the linear response approximation T(E).
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