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As a result of suppressed phonon conduction, large improvements of thethermoelectric figure of merit, ZT, have been recently reported fornanostructures compared to the raw materials' ZT values. It has also beensuggested that low dimensionality can improve a device's power factor as well,offering a further enhancement. In this work the atomisticsp3d5s*-spin-orbit-coupled tight-binding model is used to calculate theelectronic structure of silicon nanowires (NWs). The linearized Boltzmanntransport theory is applied, including all relevant scattering mechanisms, tocalculate the electrical conductivity, the Seebeck coefficient, and thethermoelectric power factor. We examine n-type nanowires of diameters of 3nmand 12nm, in [100], [110], and [111] transport orientations at differentcarrier concentrations. Using experimental values for the lattice thermalconductivity in nanowires, the expected ZT value is computed. We find that atroom temperature, although scaling the diameter below 7nm can be beneficial tothe power factor due to banstructure changes alone, at those dimensionsenhanced phonon and surface roughness scattering degrades the conductivity andreduces the power factor.

Thermoelectric Properties of Scaled Silicon Nanowires Using the sp3d5s*-SO Atomistic Tight-Binding Model and Boltzmann Transport