Effect of thermal disorder on high figure of merit in PbTe
- Effect of thermal disorder on high figure of merit in PbTe
- 김형철; Massoud Kaviany
- Thermoelectrics; Band structure; Seebeck coefficient; Electron; Phonon; Thermal disorder
- Issue Date
- Physical review B, Condensed matter and materials physics
- VOL 86, NO 4, 045213-1-045213-10
- 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.
- Appears in Collections:
- KIST Publication > Article
- Files in This Item:
There are no files associated with this item.
- RIS (EndNote)
- XLS (Excel)
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.