A large thermoelectric power factor in heavily boron-doped p-type nanograined Si with grain sizes ∼30 nm and grain boundary regions of ∼2 nm is reported. The reported power factor is ∼5 times higher than in bulk Si. It originates from the surprising observation that for a specific range of carrier concentrations, the electrical conductivity and Seebeck coefficient increase simultaneously. The two essential ingredients for this observation are nanocrystallinity and extremely high boron doping levels. This experimental finding is interpreted within a theoretical model that considers both electron and phonon transport within the semiclassical Boltzmann approach. It is shown that transport takes place through two phases so that high conductivity is achieved in the grains, and high Seebeck coefficient by the grain boundaries. This together with the drastic reduction in the thermal conductivity due to boundary scattering could lead to a significant increase of the figure of merit ZT. This is one of the rare observations of a simultaneous increase in the electrical conductivity and Seebeck coefficient, resulting in enhanced thermoelectric power factor.
Small semiconductor devices can be separated into regions where the electron transport has classical character, neighboring with regions where the transport requires a quantum description. The classical transport picture is associated with Boltzmann-like particles that evolve in the phase-space defined by the wave vector and real space coordinates. The evolution consists of consecutive processes of drift over Newton trajectories and scattering by phonons. In the quantum regions, a convenient description of the transport is given by the Wigner-function formalism. The latter retains most of the basic classical notions, particularly, the concepts for phase-space and distribution function, which provide the physical averages. In this work we show that the analogy between classical and Wigner transport pictures can be even closer. A particle model is associated with the Wigner-quantum transport. Particles are associated with a sign and thus become positive and negative. The sign is the only property of the particles related to the quantum information. All other aspects of their behavior resemble Boltzmann-like particles. The sign is taken into account in the evaluation of the physical averages. The sign has a physical meaning because positive and negative particles that meet in the phase space annihilate one another. The Wigner and Boltzmann transport pictures are explained in a unified way by the processes drift, scattering, generation, and recombination of positive and negative particles. The model ensures a seamless transition between the classical and quantum regions. A stochastic method is derived and applied to simulation of resonant-tunneling diodes. Our analysis shows that the method is useful if the physical quantities do not vary over several orders of magnitude inside a device.
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