A Monte Carlo Study on the Effect of Energy Barriers on the Thermoelectric Properties of Si

Abstract

Abstract Energy filtering by energy barriers has been proposed to interpret observations on large thermoelectric power factor (TPF) enhancement in highly doped nanocrystalline Si (nc-Si). Previous Boltzmann transport equation (BTE) modeling indicated that high TPFs could be explained as the result of the presence of energy barriers at the grain boundaries, the high Fermi energy due to the high doping level, and the formation of a low thermal conductivity second phase. To test the assumptions of the BTE modeling and provide more realistic simulations, we have performed Monte Carlo (MC) simulations on the transport properties of composite nc-Si structures. Here, we report on (i) the effect of an energy barrier, and (ii) the effect of multiple barriers on the conductivity and the Seebeck coefficient. In short structures, a TPF enhancement was found and it has been attributed to energy filtering by the energy barrier. The MC indicated that the TE performance can be improved by multiple barriers in close separation. It has been shown that TPF enhancement is possible even when the condition for thermal conductivity non-uniformity across the composite structure is not-fulfilled.