Data for "Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors"

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.

Keywords:
thermal conductivity, crystal structure, ii-vi semiconductors, phonon dispersion, phonon-phonon interactions
Subjects:
Design
Energy
Materials sciences
Tools, technologies and methods

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". University of Bath. 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
University of Keio

Jonathan Skelton
University of Bath

Adam Jackson
University of Bath

Contributors

Kenji Yasuoka
Supervisor
University of Keio

Atsushi Togo
Researcher
Kyoto University

Isao Tanaka
Supervisor
Kyoto University

Aron Walsh
Project Leader
University of Bath

University of Bath
Rights Holder

Documentation

Documentation Files

README.rtf
text/rtf (70kB)

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
EP/K004956/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202/1

Seventh Framework Programme (FP7)
https://doi.org/10.13039/501100004963

Hybrid Semiconductors: Design Principles and Material Applications
277757

Publication details

Publication date: 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 articles

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), p.104809. Available from: https://doi.org/10.1063/1.4955401.

Related online resources

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

Departments:

Faculty of Science
Chemistry