Abstract
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.
Original language | English |
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Pages (from-to) | 14632-14638 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry C |
Volume | 123 |
Issue number | 23 |
DOIs | |
State | Published - Jun 13 2019 |
Bibliographical note
Publisher Copyright:© 2019 American Chemical Society.
Funding
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.
Funders | Funder number |
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Kentucky NASA EPSCoR RIA | NNX10AL96H |
NASA Radioisotope Power System Program | |
U.S. Department of Energy Chinese Academy of Sciences Guangzhou Municipal Science and Technology Project Oak Ridge National Laboratory Extreme Science and Engineering Discovery Environment National Science Foundation National Energy Research Scientific Computing Center National Natural Science Foundation of China | DMR 1455154 |
U.S. Department of Energy Chinese Academy of Sciences Guangzhou Municipal Science and Technology Project Oak Ridge National Laboratory Extreme Science and Engineering Discovery Environment National Science Foundation National Energy Research Scientific Computing Center National Natural Science Foundation of China | |
U.S. Department of Energy Oak Ridge National Laboratory U.S. Department of Energy National Science Foundation National Energy Research Scientific Computing Center | DE-FG02-09ER46554 |
U.S. Department of Energy Oak Ridge National Laboratory U.S. Department of Energy National Science Foundation National Energy Research Scientific Computing Center | |
National Science Foundation Office of International Science and Engineering | |
DOE Basic Energy Sciences | NASA/USRA 04555-004 |
DOE Basic Energy Sciences | |
Research Corporation for Scientific Advancement | 26329 |
Research Corporation for Scientific Advancement |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- General Energy
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films