Energy Filtering in Doping Modulated Nanoengineered Thermoelectric Materials: A Monte Carlo Simulation Approach

Using Monte Carlo electronic transport simulations, coupled self-consistently with the Poisson equation for electrostatics, we explore the thermoelectric power factor of nanoengineered materials. These materials consist of alternating highly doped and intrinsic regions on the scale of several nanometers. This structure enables the creation of potential wells and barriers, implementing a mechanism for filtering carrier energy. Our study demonstrates that by carefully designing the nanostructure, we can significantly enhance its thermoelectric power factor compared to the original pristine material. Importantly, these enhancements stem not only from the energy filtering effect that boosts the Seebeck coefficient but also from the utilization of high-energy carriers within the wells and intrinsic barrier regions to maintain relatively high electronic conductivity. These findings can offer guidance for the design and optimization of new-generation thermoelectric materials through improvements in the power factor.