Effect of Extended Strain Fields on Point Defect Phonon Scattering in Thermoelectric Materials

Brenden R. Ortiz, Haowei Peng, Armando Lopez, Philip A. Parilla, Stephan Lany, Eric S. Toberer

Research output: Contribution to journalArticlepeer-review

53 Scopus Citations


The design of thermoelectric materials often involves the integration of point defects (alloying) as a route to reduce the lattice thermal conductivity. Classically, the point defect scattering strength follows from simple considerations such as mass contrast and the presence of induced strain fields (e.g. radius contrast, coordination changes). While the mass contrast can be easily calculated, the associated strain fields induced by defect chemistry are not readily predicted and are poorly understood. In this work, we use classical and first principles calculations to provide insight into the strain field component of phonon scattering from isoelectronic point defects. Our results also integrate experimental measurements on bulk samples of SnSe and associated alloys with S, Te, Ge, Sr and Ba. These efforts highlight that the strength and extent of the resulting strain field depends strongly on defect chemistry. Strain fields can have a profound impact on the local structure. For example, in alloys containing Ba, the strain fields have significant spatial extent (1 nm in diameter) and produce large shifts in the atomic equilibrium positions (up to 0.5 Å). Such chemical complexity suggests that computational assessment of point defects for thermal conductivity depression should be hindered. However, in this work, we present and verify several computational descriptors that correlate well with the experimentally measured strain fields. Furthermore, these descriptors are conceptually transparent and computationally inexpensive, allowing computation to provide a pivotal role in the screening of effective alloys. The further development of point defect engineering could complement or replace nanostructuring when optimizing the thermal conductivity, offering the benefits of thermodynamic stability, and providing more clearly defined defect chemistry.

Original languageAmerican English
Pages (from-to)19410-19423
Number of pages14
JournalPhysical Chemistry Chemical Physics
Issue number29
StatePublished - 2015

Bibliographical note

Publisher Copyright:
This journal is © 2015 the Owner Societies.

NREL Publication Number

  • NREL/JA-5K00-64949


  • data analysis
  • data collection
  • drive cycle
  • fleet DNA
  • heavy-duty
  • medium-duty
  • vocational database


Dive into the research topics of 'Effect of Extended Strain Fields on Point Defect Phonon Scattering in Thermoelectric Materials'. Together they form a unique fingerprint.

Cite this