Geometry effects on thermoelectric properties of silicon nanowires based on electronic band structures

The thermoelectric properties of silicon nanowires with different shapes, sizes, and orientations are theoretically investigated using sp3d5s∗ tight-binding model coupled with ballistic transport approach. We found that the thermoelectric properties significantly depend on nanowire geometry. Compared to [111] and [100] nanowires, n-doped and p-doped [110] nanowires show the worst performance in terms of power factor per cross-section area and figure of merit (ZT). As nanowire size decreases, thermoelectric properties of nanowires can be enhanced. As a result, triangular nanowires with side length of 1 nm have the best results of ZT and it can be enhanced to 1.5 and 0.85 for an n-type nanowire along [111] orientation and a p-type nanowire along [100] orientation, respectively. For extremely narrow nanowires, thermoelectric properties are only dependent on the number of the transmission modes instead of material properties such as carrier effective mass. Moreover, cross-section shape and thermal conductance...

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