Intrinsic lattice thermal conductivity of semiconductors from first principles
Open accessAbstract
We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann formalism with density functional calculations of harmonic and anharmonic interatomic force constants. Without any fitting parameters, we obtain excellent agreement (<5% difference at room temperature) between the calculated and measured intrinsic lattice thermal conductivities of silicon and germanium. As such, this method may provide predictive theoretical guidance to experimental thermal transport studies of bulk and nanomaterials as well as facilitating the design of new materials.
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Recent advances in atomistic simulations have enabled the calculations of phonon properties including phonon dispersions and phonon lifetimes with good accuracy, even without input parameters.
“Recent advances in atomistic simulations have enabled the calculations of phonon properties including phonon dispersions and phonon lifetimes with good accuracy, even without input parameters. 196-200”
From Tutorial: Time-domain thermoreflectance (TDTR) for thermal property characterization of bulk and thin film materials (2018) · cites this paper as [196]
The passage indexed under Abstract (page not supplied) says density-functional perturbation theory has shown good predictive ability for phonon dispersions and lifetimes. It also describes an approach without adjustable parameters, but explicitly says that harmonic and anharmonic interatomic force constants are required as inputs. Thus, 'without input parameters' overstates what the paper says. (LLM, conf=0.83)
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721 · see citing works
On the isotope effect in thermal conductivity of silicon
Inyushkin, A. V., Taldenkov, A. N., Gibin, A. M., Gusev, A. V., & Pohl, H. ‐. (2004) · physica status solidi (c) · doi:10.1002/pssc.200405341 · Cited by 126 · see citing works
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Research works printed but not linked: 2
- R. Peierls, Quantum Theory of Solids ͑Clarendon, Oxford, 1955͒, p. 40; J. M. Ziman, Electrons and Phonons ͑Oxford University Press, London, 1960͒, p. 298.
- P. G. Klemens, Proc. R. Soc. London, Ser. A A208, 108 ͑1951͒.
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- Authors
- Broido, D. A., Malorny, M., Birner, G., Mingo, N., & Stewart, D. A.
- Affiliations
- Boston College (US)
- University of Regensburg (DE)
- University of California, Santa Cruz (US)
- Cornell University (US)
- Venue
- Applied Physics Letters
- Publisher
- AIP Publishing
- Published
- 2007-12-03
- Volume
- 91
- Issue
- 23
- ISSN
- 0003-6951 (ISSN-L)
- 1077-3118
- OpenAlex
- W2162591946
- Cited by
- 978
- References
- 2
- Citations by year
- 2026: 49 · 2025: 78 · 2024: 62 · 2023: 60 · 2022: 57 · 2021: 72 · 2020: 79 · 2019: 72 · 2018: 91 · 2017: 65 · 2016: 69 · 2015: 58 · 2014: 54 · 2013: 37 · 2012: 22
- FWCI
- 4.97
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Applied Physics Letters (publishedVersion)
- University of Regensburg Publication Server (University of Regensburg) (acceptedVersion)
- eCommons (Cornell University) (submittedVersion)
- Funders
- National Science Foundation
- American Chemical Society Petroleum Research Fund
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
- Physical Sciences › Materials Science › Materials Chemistry › Advanced Thermoelectric Materials and Devices
- Physical Sciences › Engineering › Mechanics of Materials › Thermoelastic and Magnetoelastic Phenomena
- Keywords
- lattice thermal conductivity, phonon thermal transport, semiconductors, insulators, Boltzmann equation, harmonic force constants, silicon, germanium, thermal conductivity prediction
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