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

219 657 3052 2 7641 document 3052 ZnS.tar.gz application/x-gzip a52b6de4bc6af9edef73d1c1608ca198 MD5 344488317 2016-07-19 15:06:49 https://researchdata.bath.ac.uk/219/1/ZnS.tar.gz 219 1 1 application/x-gzip other en public cc_by

ZnS.tar.gz

data 3053 2 7643 document 3053 CuGaS2.tar.gz application/x-gzip b6fb243b222bcfc5e91aacfd70b03294 MD5 398107929 2016-07-19 15:07:19 https://researchdata.bath.ac.uk/219/2/CuGaS2.tar.gz 219 2 2 application/x-gzip other en public cc_by

CuGaS2.tar.gz

data 3054 2 7645 document 3054 Cu2ZnGeS4.tar.gz application/x-gzip 3d2d25be954c178abb2070294a3628ac MD5 484061266 2016-07-19 15:07:53 https://researchdata.bath.ac.uk/219/3/Cu2ZnGeS4.tar.gz 219 3 3 application/x-gzip other en public cc_by

Cu2ZnGeS4.tar.gz

data 3633 1 8852 document 3633 README.rtf text/rtf a05a1ddb76671b365f7b06493cabd8bb MD5 70758 2016-07-20 10:35:39 https://researchdata.bath.ac.uk/219/4/README.rtf 219 4 4 text/rtf other en public

README.rtf

documentation archive 4450 disk0/00/00/02/19 2016-07-20 13:14:33 2024-07-22 08:49:06 2016-07-20 13:14:33 data_collection show Shibuya Taizo tzo@z6.keio.jp Keio University FALSE Skelton Jonathan J.M.Skelton@bath.ac.uk 0000-0002-0395-1202 University of Bath TRUE Jackson Adam A.J.Jackson@bath.ac.uk 0000-0001-5272-6530 University of Bath FALSE Supervisor Yasuoka Kenji 0000-0002-4579-0195 Keio University Researcher Togo Atsushi 0000-0001-8393-9766 Kyoto University Supervisor Tanaka Isao 0000-0002-4616-118X Kyoto University ProjectLeader Walsh Aron a.walsh@bath.ac.uk 0000-0001-5460-7033 University of Bath Data for "Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors" DK0020 ED0070 GE0030 KS0080 KS0140 dept_chem thermal conductivity, crystal structure, ii-vi semiconductors, phonon dispersion, phonon-phonon interactions 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. 2016-07-20 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K004956/1 Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium Seventh Framework Programme https://doi.org/10.13039/501100004963 277757 Hybrid Semiconductors: Design Principles and Material Applications https://doi.org/10.1063/1.4955401 en 1 10.15125/BATH-00219 https://doi.org/10.1063/1.4955401 pub https://github.com/WMD-group/Phonons website