A computational study of the thermoelectric performance of ultrathin Bi2Te3 films

Jesse Maassen, Birck Nanotechnology Center, Purdue University
Mark S. Lundstrom, Birck Nanotechnology Center, Purdue University

Date of this Version



Appl. Phys. Lett. 102, 093103 (2013)


Copyright (year) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Appl. Phys. Lett. 102, 093103 (2013) and may be found at http://dx.doi.org/10.1063/1.4794534. The following article has been submitted to/accepted by Applied Physics Letters. Copyright (2013) Jesse Maassen and Mark Lundstrom. This article is distributed under a Creative Commons Attribution 3.0 Unported License.


The ballistic thermoelectric performance of ultrathin films of Bi2Te3, ranging in thickness from 1 to 6 quintuple layers, is analyzed using density functional theory combined with the Landauer approach. Our results show that the thinnest film, corresponding to a single quintuple layer, has an intrinsic advantage originating from the particular shape of its valence band, leading to a large power factor and figure-of-merit exceeding bulk Bi2Te3. The interaction between the top and bottom topological surface states is key. The thinnest film yields a six-fold increase in power factor compared to bulk. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4794534]


Nanoscience and Nanotechnology