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Mostofi, Matthew Shelley","submitted_at":"2011-05-06T17:45:10Z","abstract_excerpt":"We calculate the thermoelectric figure of merit, zT=S^2GT/(\\kappa_l+\\kappa_e), for p-type Si nanowires with axial Ge heterostructures using a combination of first-principles density-functional theory, interatomic potentials, and Landauer-Buttiker transport theory. We consider nanowires with up to 8400 atoms and twelve Ge axial heterostructures along their length. We find that introducing heterostructures always reduces S^2G, and that our calculated increases in zT are predominantly driven by associated decreases in \\kappa_l. 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