Physics – Condensed Matter – Materials Science
Scientific paper
2011-05-06
Europhysics Letters 94, 67001 (2011)
Physics
Condensed Matter
Materials Science
In print with Europhysics Letters (2011)
Scientific paper
10.1209/0295-5075/94/67001
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. Of the systems considered, <111> nanowires with a regular distribution of Ge heterostructures have the highest figure-of-merit: zT=3, an order of magnitude larger than the equivalent pristine nanowire. Even in the presence of realistic structural disorder, in the form of small variations in length of the heterostructures, zT remains several times larger than that of the pristine case, suggesting that axial heterostructuring is a promising route to high-zT thermoelectric nanowires.
Mostofi Arash A.
Shelley Matthew
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