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Theoretical Study of the Lattice Thermal Conductivity in Ge Framework Semiconductors
Open accessAbstract
The lattice thermal conductivity of Ge clathrates is investigated by evaluating the linear response theory heat current correlation functions using molecular dynamics. Clathrate crystals with and without guest atoms in their fullerane cages are studied. In comparison with that of diamond-phase Ge, the clathrate conductivity is reduced by approximately 1 order of magnitude due to the open framework itself. The addition of an encapsulated (rattling) Sr guest atom produces a further order of magnitude reduction in the conductivity, making it comparable to that of amorphous Ge. Our results are consistent with experiments, and have impact on the search for improved thermoelectric materials.
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Citations
Cited by
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Strategies for engineering phonon transport in thermoelectrics
Kim, W. (2015) · Journal of Materials Chemistry C · doi:10.1039/c5tc01670c · Cited by 348
Fan, Z., Pereira, L. F. C., Wang, H.-Q., Zheng, J.-C., Donadio, D., & Harju, A. (2015) · Physical Review B · doi:10.1103/physrevb.92.094301 · Cited by 318
Phonon Transport in Molecular Dynamics Simulations: Formulation and Thermal Conductivity Prediction
McGaughey, A. J. H., & Kaviany, M. (2006) · Advances in Heat Transfer · doi:10.1016/s0065-2717(06)39002-8 · Cited by 273
Metadata
- Authors
- Dong, J., Sankey, O. F., & Myles, C. W.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2001-03-12
- Volume
- 86
- Issue
- 11
- Pages
- 2361-2364
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2045083709
- Cited by
- 238
- References
- 0
- FWCI
- 7.28
- Type
- journal article
- Language
- en
- Open access
- green
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- Dong, J., Sankey, O. F., & Myles, C. W. (2001). Theoretical Study of the Lattice Thermal Conductivity in Ge Framework Semiconductors. Physical Review Letters. https://doi.org/10.1103/physrevlett.86.2361
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