Effect of thermal disorder on high figure of merit in PbTe

Title
Effect of thermal disorder on high figure of merit in PbTe
Authors
김형철Massoud Kaviany
Keywords
Thermoelectrics; Band structure; Seebeck coefficient; Electron; Phonon; Thermal disorder
Issue Date
2012-07
Publisher
Physical review B, Condensed matter and materials physics
Citation
VOL 86, NO 4, 045213-1-045213-10
Abstract
With ab initio molecular dynamics we observe thermal disorder and find band convergence with increased temperature and close relation between thermal disorder and thermoelectric (TE) properties of p-doped PbTe. Lack of short-range order causes local overlap of valence orbitals and increase in density-of-states near the Fermi level. Effective mass becomes temperature-dependent peaking in the converged-band regime. With classical molecular dynamics (MD) and the Green-Kubo autocorrelation decay we find reduction in lattice thermal conductivity (suppression of short- and long-range acoustic phonon transports). The described thermal-disorder roles lead to high TE figure-of-merit (ZT ), and good agreement with the experimental results.
URI
http://pubs.kist.re.kr/handle/201004/44323
ISSN
10980121
Appears in Collections:
KIST Publication > Article
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