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Multiscale Simulations of Thermoelectric Properties of PBTE

[+] Author Affiliations
Bo Qiu, Hua Bao, Xiulin Ruan

Purdue University, West Lafayette, IN

Paper No. ENIC2008-53040, pp. 45-60; 16 pages
  • ASME 2008 3rd Energy Nanotechnology International Conference collocated with the Heat Transfer, Fluids Engineering, and Energy Sustainability Conferences
  • ASME 2008 3rd Energy Nanotechnology International Conference
  • Jacksonville, Florida, USA, August 10–14, 2008
  • Conference Sponsors: Nanotechnology Institute
  • ISBN: 0-7918-4323-9 | eISBN: 0-7918-3832-3
  • Copyright © 2008 by ASME


In this paper, thermoelectric properties of bulk PbTe are calculated using first principles calculations and molecular dynamics simulations. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is first employed to calculate the PbTe band structure. The transport coefficients (Seebeck coefficient, electrical conductivity, and electron thermal conductivity) are then computed using Boltzmann transport equation (BTE) under the constant relaxation time approximation. Interatomic pair potentials in the Buckingham form are also derived using ab initio effective charges and total energy data. The effective interatomic pair potentials give excellent results on equilibrium lattice parameters and elastic constants for PbTe. The lattice thermal conductivity of PbTe is then calculated using molecular dynamics simulations with the Green-Kubo method. In the end, the figure of merit of PbTe is computed revealing the thermoelectric capability of this material, and the multiscale simulation approach is shown to have the potential to identify novel thermoelectric materials.

Copyright © 2008 by ASME



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