Hierarchical nanostructuring approaches for thermoelectric materials with high power factors

Abstract

The thermoelectric power factor of hierarchically nanostructured materials is investigated using the nonequilibrium Greens function method for quantum transport, including interactions of electrons with acoustic and optical phonons. We describe hierarchical nanostructuring by superlatticelike potential barriers or wells, combined with quantum dot barriers or wells nanoinclusions as well as voids in the intermediate region. We show that these structures can be designed in a way that the power factor is not only largely immune to the presence of the nanostructure features, but under certain conditions benefits can be achieved as well. Interestingly, we show that these design approaches are linked to the energy relaxation of the current flow and whether charge carrier scattering is limited by elastic or inelastic processes. In particular, when nanostructures form potential barriers, the power factor can be substantially enhanced under elastic scattering conditions, irrespective of nanostructuring density and potential barrier heights. When inelastic scattering processes dominate, however, the power factor is inevitably degraded. In the case in which nanostructures form potential wells, despite a slight decrease, the power factor is quite resilient under either elastic or inelastic scattering processes. These nanostructuring design approaches could help open the path to the optimization of new generation nanostructured thermoelectric materials by not only targeting reductions in thermal conductivity, but simultaneous improvements in the power factor as well.

arXiv comment15 pages, 8 figures

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• Large-scale molecular dynamics investigation of geometrical features in nanoporous Si
• Theoretical model for the Seebeck coefficient in superlattice materials with energy relaxation
• Modelling thermoelectric performance in nanoporous nanocrystalline silicon
• Electronic Transport and Thermopower in 2D and 3D Heterostructures--A Theory Perspective
• Energy Filtering in Doping Modulated Nanoengineered Thermoelectric Materials: A Monte Carlo Simulation Approach
• Multiscale statistical quantum transport in porous media and random alloys with vacancies
• Asymmetric Electronic Band Alignment and Potentially Enhanced Thermoelectric Properties in Phase-Separated Mg2X (X=Si,Ge,Sn) Alloys
• Modulation of Semiconductor Superlattice Thermopower Through Symmetry and Strain