Simulation Studies of Nanostructured Thermoelectric Materials

In this work we use modelling and simulation to investigate directions in achieving large thermoelectric figure of merit ZT in hierarchically nanostructured materials. To this end we explore both reduction of thermal conductivity and improvement of the power factor. We employ a series of models and computational techniques, from analytical models to fully quantum mechanical non-equilibrium Green's function simulations and to large scale Monte Carlo simulations. We show that nanostructuring across different length scales, which can drastically reduce the thermal conductivity of thermoelectric materials, can also be designed to retain, or even improve the power factor.