Data for "Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors"
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In thermoelectric materials, this resistance due to anharmonicity should be maximised for optimal performance. We use a first-principles lattice-dynamics approach to explore the changes in lattice dynamics across an isostructural series where the average atomic mass is conserved: ZnS to CuGaS2 to Cu2ZnGeS4. Our results demonstrate an enhancement of phonon interactions in the multernary materials and confirm that lattice thermal conductivity can be controlled independently of the average mass and local coordination environments.
Cite this dataset as:
Shibuya, T.,
Skelton, J.,
Jackson, A.,
2016.
Data for "Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00219.
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Data
ZnS.tar.gz
application/x-gzip (344MB)
Creative Commons: Attribution 4.0
CuGaS2.tar.gz
application/x-gzip (398MB)
Creative Commons: Attribution 4.0
Cu2ZnGeS4.tar.gz
application/x-gzip (484MB)
Creative Commons: Attribution 4.0
Creators
Taizo Shibuya
Keio University
Jonathan Skelton
University of Bath
Adam Jackson
University of Bath
Contributors
Kenji Yasuoka
Supervisor
Keio University
Atsushi Togo
Researcher
Kyoto University
Isao Tanaka
Supervisor
Kyoto University
Aron Walsh
Project Leader
University of Bath
University of Bath
Rights Holder
Documentation
Methodology link:
Shibuya, T., Skelton, J. M., Jackson, A. J., Yasuoka, K., Togo, A., Tanaka, I., and Walsh, A., 2016. Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors. APL Materials, 4(10), 104809. Available from: https://doi.org/10.1063/1.4955401.
Documentation Files
README.rtf
text/rtf (70kB)
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
EP/K004956/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Materials Chemistry High End Computing Consortium
EP/L000202/1
Seventh Framework Programme
https://doi.org/10.13039/501100004963
Hybrid Semiconductors: Design Principles and Material Applications
277757
Publication details
Publication date: 20 July 2016
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00219
URL for this record: https://researchdata.bath.ac.uk/id/eprint/219
Related papers and books
Shibuya, T., Skelton, J. M., Jackson, A. J., Yasuoka, K., Togo, A., Tanaka, I., and Walsh, A., 2016. Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors. APL Materials, 4(10), 104809. Available from: https://doi.org/10.1063/1.4955401.
Related online resources
Walsh, A., Butler, K. T., Skelton, J. M., Svane, K. L., and Frost, J. M., 2016. Phonons: a collection of structures, force constants and phonon data obtained from first-principles calculations. GitHub. Available from: https://github.com/WMD-group/Phonons.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Jonathan Skelton
Faculty of Science
Chemistry
