Phonon conduction in PbSe, PbTe, and PbTe1xSex from first-principles calculations

Zhiting Tian, Jivtesh Garg, Keivan Esfarjani, Takuma Shiga, Junichiro Shiomi, and Gang Chen
Phys. Rev. B 85, 184303 – Published 14 May 2012

Abstract

We apply first-principles calculations to lead selenide (PbSe) and lead telluride (PbTe) and their alloys (PbTe1xSex), which are potentially good thermoelectric materials, to investigate their phonon transport properties. By accurately reproducing the lattice thermal conductivity, we validate the approaches adopted in this work. We, then, compare and contrast PbSe and PbTe, evaluate the importance of the optical phonons to lattice thermal conductivity, and estimate the impacts of nanostructuring and alloying on further reducing the lattice thermal conductivity. The results indicate that (1) the optical phonons are important not only because they directly comprise over 20% of the lattice thermal conductivity but also because they provide strong scattering channels for acoustic phonons, which is crucial for the low thermal conductivity; (2) nanostructures of less than ∼10 nm are needed to reduce the lattice thermal conductivity for pure PbSe and PbTe; and (3) alloying should be a relatively effective way to reduce the lattice thermal conductivity.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
1 More
  • Received 13 February 2012

DOI:https://doi.org/10.1103/PhysRevB.85.184303

©2012 American Physical Society

Authors & Affiliations

Zhiting Tian1,*, Jivtesh Garg1, Keivan Esfarjani1, Takuma Shiga1,2, Junichiro Shiomi1,2, and Gang Chen1,†

  • 1Department of Mechanical Engineering, Massachusetts Institute of technology, Cambridge, Massachusetts 02139, USA
  • 2Department of Mechanical Engineering, The University of Tokyo, Tokyo, 113-8656, Japan

  • *zhiting@mit.edu
  • gchen2@mit.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 85, Iss. 18 — 1 May 2012

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×