Session P29: Focus Session: Thermoelectrics III: IV-VI's & Nanostructures
8:00 AM–10:48 AM, Wednesday, March 17, 2010
Room: C123
Sponsoring Units:
DMP FIAP GERA
Chair: Chris Dames, University of California, Riverside
Abstract ID: BAPS.2010.MAR.P29.8
Abstract: P29.00008 : Enhancement of Thermoelectric Properties of Lead Selenide by Doping
9:48 AM–10:00 AM
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Abstract 
Authors:
Haowei Peng
(Northwestern University)
Jung-Hwan Song
(Northwestern University)
A. J. Freeman
(Northwestern University)
Lead chalcogenide materials are very important in thermoelectric investigations. Recently, it is reported that Tl doping in PbTe can greatly enhance the figure of merit (ZT) of PbTe,\footnote{J. P. Heremans, et al, Science, {\bf 321}, 554 (2008)} which can be mainly attributed to resonance states near the Fermi level. PbSe is also a good candidate as a thermoelectric material since it has a high melting temperature and low thermal conductivity (1.6 W/mK).\footnote{S. Ahmad, et al., Phys. Rev. B {\bf 74}, 155205 (2006) } Here we present a theoretical study of the electronic structures, formation energies, and transport properties of PbSe doped with various impurities such as Ga, In, Tl, As, Sb, and Cd using the highly precise FLAPW method.\footnote{Wimmer, Krakauer, Weinert, Freeman, Phys. Rev. B, {\bf 24}, 864 (1981)} Our calculated formation energies indicate that As prefers Se sites rather than Pb sites due to atom size mismatch, but Sb has no apparent preferable sites. Based on the analysis of the densities of states, PbSe with Tl and Cd doped on the cation sites are good candidates for thermoelectric applications as p-, and n-type materials. We also discuss the possible enhancement of thermoelectric properties in terms of optimal carrier concentrations.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.P29.8