Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session R47: Thermoelectrics -- Characterization and Metrology
8:00 AM–11:00 AM,
Thursday, March 7, 2019
BCEC
Room: 213
Sponsoring
Unit:
DMP
Chair: Marco Fornari, Central Michigan University
Abstract: R47.00013 : Thermoelectric transport properties with non-parabolicity, degeneracy and multiplicity of band edges: The case of anisotropic p-type SnSe*
10:48 AM–11:00 AM
Presenter:
Anderson Chaves
(John A. Paulson School of Engineering and Applied Sciences, Harvard University)
Authors:
Anderson Chaves
(John A. Paulson School of Engineering and Applied Sciences, Harvard University)
Juan J Melendez
(Physics Department, University of Extremadura)
Robert L Gonzalez-Romero
(Departamento de Sistema Fisicos, Quimicos y Naturales, Universidad Pablo de Olavide)
Alex Antonelli
(Gleb Wataghin Institute of Physics, University of Campinas)
properties of thermoelectric (TE) materials, are highly important for the development of
energy harvesting technologies. The BOLTZTRAP code [1] has been widely used for
this aim. However, its current version relies only on the
constant relaxation time (RT) approximation, within the Boltzmann transport
equation. Here, we extend the implementation of the BOLTZTRAP code
by incorporating realistic k-dependent RT models
of the main scattering processes, namely, screened polar and
nonpolar scattering by optical phonons, scattering by acoustical phonons, and scattering
by screened ionized impurities. The RT models are based on a smooth Fourier
interpolation of the Kohn-Sham eigenvalues and its derivatives, thus, taking
into account non-parabolicity, degeneracy
and multiplicity of the band edges on equal footing, at a very low computational
cost. To test our approach, we determined the anisotropic TE
transport properties of the Pnma phase of p-type SnSe. Our results for the evolution
of TE coefficients with both temperature and chemical potential
are in agreement with the experimental data.
[1] G.K.H. Madsen, D.J. Singh, Comput. Phys. Commun. v.175, p.67-71, 2006.
*This work was supported by Fapesp grant 2015/26434-2.
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