Skutterudite crystals are of interest for their thermoelectric properties and in particular for the flexibility the structure offers for tuning such properties. One strategy to enhance the thermoelectric capabilities of these structures is to dope the "cage" site to disrupt phonon modes. Observation of such changes in these structures on the atomic scale is challenging, however, and understanding atomic-scale changes is crucial to understanding its macroscopic properties. Here, a series of polycrystalline Co2Ni2Sb8Sn4 skutterudites doped with Ce, Dy, and Yb were synthesized. Using scanning transmission electron microscopy, we observe small tilts in the square-planar Sb-Sn rings. Using density functional theory to calculate a relaxed structure, we attribute these distortions to under-bonding of the rings with the lanthanide dopants.
|Number of pages||7|
|Journal||Journal of Physical Chemistry C|
|State||Published - Jun 13 2019|
Bibliographical noteFunding Information:
This research was supported in part by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Funding for this work was provided by funding source NASA/USRA 04555-004, the NASA Radioisotope Power System Program, by NASA Kentucky under NASA Award No: NNX10AL96H (BMH), by the National Science Foundation under award number DMR 1455154 (BSG), and by the Research Corporation for Scientific Advancement via Scialog Award number 26329 (AU). Theoretical work by WS and STP was supported by DOE grant DE-FG02-09ER46554.
© 2019 American Chemical Society.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Energy (all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films