Prospects of low-dimensional and nanostructured silicon-based thermoelectric materials: findings from theory and simulation

Silicon based low-dimensional materials receive significant attention as new generation thermoelectric materials after they have demonstrated record low thermal conductivities. Very few works to-date, however, report significant advances with regards to the power factor. In this review we examine possibilities of power factor enhancement in: (i) low-dimensional Si channels and (ii) nanocrystalline Si materials. For low-dimensional channels we use atomistic simulations and consider ultra-narrow Si nanowires and ultra-thin Si layers of feature sizes below 15 nm. Room temperature is exclusively considered. We show that, in general, low-dimensionality does not offer possibilities for power factor improvement, because although the Seebeck coefficient could slightly increase, the conductivity inevitably degrades at a much larger extend. The power factor in these channels, however, can be optimized by proper choice of geometrical parameters such as the transport orientation, confinement orientation, and confinement length scale. Our simulations show that in the case where room temperature thermal conductivities as low as κ l =2 W/mK are achieved, the ZT figure of merit of an optimized Si low-dimensional channel could reach values around unity. For the second case of materials, we show that by making effective use of energy filtering, and taking advantage of the inhomogeneity within the nanocrystalline geometry, the underlying potential profile and dopant distribution large improvements in the thermoelectric power factor can be achieved. The paper is intended to be a review of the main findings with regards to the thermoelectric performance of nanoscale Si through our simulation work as well as through recent experimental observations. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015