Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics – a Comparative Study with Gallium Nitride
Open accessAbstract
Wurtzite Zinc-Oxide (w-ZnO) is a wide bandgap semiconductor that holds promise in power electronics applications, where heat dissipation is of critical importance. However, large discrepancies exist in the literature on the thermal conductivity of w-ZnO. In this paper, we determine the thermal conductivity of w-ZnO using first-principles lattice dynamics and compare it to that of wurtzite Gallium-Nitride (w-GaN) – another important wide bandgap semiconductor with the same crystal structure and similar atomic masses as w-ZnO. However, the thermal conductivity values show large differences (400 W/mK of w-GaN vs. 50 W/mK of w-ZnO at room temperature). It is found that the much lower thermal conductivity of ZnO originates from the smaller phonon group velocities, larger three-phonon scattering phase space and larger anharmonicity. Compared to w-GaN, w-ZnO has a smaller frequency gap in phonon dispersion, which is responsible for the stronger anharmonic phonon scattering and the weaker interatomic bonds in w-ZnO leads to smaller phonon group velocities. The thermal conductivity of w-ZnO also shows strong size effect with nano-sized grains or structures. The results from this work help identify the cause of large discrepancies in w-ZnO thermal conductivity and will provide in-depth understanding of phonon dynamics for the design of w-ZnO-based electronics.
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
The Kc of ZnO determined from the elliptical-beam method (56 W m-1 K-1) is slightly lower than a first-principles calculation in literature (62 W m-1 K-1) but is consistent with another TDTR measurement of Kz of ZnO [0001] (55 W m-1 K-1).
“The Kc of ZnO determined from the elliptical-beam method (56 W m -1 K -1 ) is slightly lower than a first-principles calculation in literature (62 W m -1 K -1 ) 195 but is consistent with another TDTR measurement of Kz of ZnO [0001] (55 W m -1 K -1 ) 37 , which has its c -axis along the through-plane direction.”
From Tutorial: Time-domain thermoreflectance (TDTR) for thermal property characterization of bulk and thin film materials (2018) · cites this paper as [195]
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Cites
Heat transport in silicon from first-principles calculations
Esfarjani, K., Chen, G., & Stokes, H. T. (2011) · Physical Review B · doi:10.1103/physrevb.84.085204 · Cited by 759 · see citing works
Regner, K. T., Sellan, D. P., Su, Z., Amon, C. H., McGaughey, A. J. H., & Malen, J. A. (2013) · Nature Communications · doi:10.1038/ncomms2630 · Cited by 646 · see citing works
Thermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths
Minnich, A. J., Johnson, J. A., Schmidt, A. J., Esfarjani, K., Dresselhaus, M. S., Nelson, K. A., & Chen, G. (2011) · Physical Review Letters · doi:10.1103/physrevlett.107.095901 · Cited by 556 · see citing works
Method to extract anharmonic force constants from first principles calculations
Esfarjani, K., & Stokes, H. T. (2008) · Physical Review B · doi:10.1103/physrevb.77.144112 · Cited by 388 · see citing works
Thermal Conductivity and Large Isotope Effect in GaN from First Principles
Lindsay, L., Broido, D. A., & Reinecke, T. L. (2012) · Physical Review Letters · doi:10.1103/physrevlett.109.095901 · Cited by 307 · see citing works
Accurate dependence of gallium nitride thermal conductivity on dislocation density
Mion, C., Muth, J. F., Preble, E. A., & Hanser, D. (2006) · Applied Physics Letters · doi:10.1063/1.2335972 · Cited by 228 · see citing works
Flagged first, then by citations
Research works printed but not linked: 29
- Anderson Janotti & Chris G Van de Walle Fundamentals of zinc oxide as a semiconductor. Rep. Prog. Phys 72, 126501 (2009).
- Özgür Ü. et al. A comprehensive review of ZnO materials and devices. J. Appl. Phys. 98, 041301 (2005).
- Nickel N. H. & Terukov E. In Zinc Oxide - A Material for Micro- and Optoelectronic Applications: Proceedings of the NATO Advanced Research Workshop on Zinc Oxide as a Material for Micro- and Optoelectronic Applications, held in St. Petersburg, Russia, from 23 to 25 June 2004 (Springer, 2006).
- Lindsay L., Broido D. A. & Mingo N. Flexural phonons and thermal transport in graphene. Physical Review B 82, 115427 (2010).
- Broido D. A., Malorny M., Birner G., Mingo N. & Stewart D. A. Intrinsic lattice thermal conductivity of semiconductors from first principles. Appl. Phys. Lett. 91, 231922 (2007).
- Lindsay L., Broido D. A. & Mingo N. Lattice thermal conductivity of single-walled carbon nanotubes: Beyond the relaxation time approximation and phonon-phonon scattering selection rules. Phys.Rev.B 80, 125407 (2009).
- Li W., Carrete J. & Mingo N. Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles. Appl. Phys. Lett. 103, 253103 (2013).
- Luo T., Garg J., Shiomi J., Esfarjani K. & Chen G. Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations. Europhys Lett 101, 16001 (2013).
- Shiomi J., Esfarjani K. & Chen G. Thermal conductivity of half-Heusler compounds from first-principles calculations. Phys. Rev. B 84, 104302 (2011).
- Yan R. et al. Thermal Conductivity of Monolayer Molybdenum Disulfide Obtained from Temperature-Dependent Raman Spectroscopy. ACS Nano 8, 986 (2014). 24377295
- Gu X. & Yang R. Phonon transport in single-layer transition metal dichalcogenides: A first-principles study. Appl. Phys. Lett. 105, 131903 (2014).
- Cepellotti A. et al. Phonon hydrodynamics in two-dimensional materials. Nat Commun 6, 6400 (2015). 25744932
- Tian Z. T., Esfarjani K., Shiomi J., Henry A. S. & Chen G. On the importance of optical phonons to thermal conductivity in nanostructures. Appl Phys Lett 99, 053122 (2011).
- Wu X., Yang N. & Luo T. Unusual isotope effect on thermal transport of single layer molybdenum disulphide. Appl. Phys. Lett. 107, 191907 (2015).
- Luo T. & Chen G. Nanoscale heat transfer - from computation to experiment. Phys.Chem.Chem.Phys. 15, 3389– 3412 (2013). 23361372
- Ruf T. et al. Phonon Dispersion Curves in Wurtzite-Structure GaN Determined by Inelastic X-Ray Scattering. Phys. Rev. Lett. 86, 906– 909 (2001). 11177970
- Ward A., Broido D. A., Stewart D. A. & Deinzer G. Ab initio theory of the lattice thermal conductivity in diamond. Phys Rev B 80, 125203 (2009).
- Lindsay L. & Broido D. A. Three-phonon phase space and lattice thermal conductivity in semiconductors. J Phys Condens Matter 20, 165209 (2008).
- Decremps F., Pellicer-Porres J., Saitta A. M., Chervin J. & Polian A. High-pressure Raman spectroscopy study of wurtzite ZnO. Phys.Rev.B 65, 092101 (2002).
- Matthiessen A. & Vogt C. On the Influence of Temperature on the Electric Conducting-Power of Alloys. Phil. Trans. R. Soc. 154, 167– 200 (1864).
- Xu Y., Goto M., Kato R., Tanaka Y. & Kagawa Y. Thermal conductivity of ZnO thin film produced by reactive sputtering. J. Appl. Phys. 111, 084320 (2012).
- Li W. et al. Thermal conductivity of diamond nanowires from first principles. Phys.Rev.B 85, 195436 (2012).
- Li W., Lindsay L., Broido D. A., Stewart D. A. & Mingo N. Thermal conductivity of bulk and nanowire Mg2SixSn1-x alloys from first principles. Phys.Rev.B 86, 174307 (2012).
- Giannozzi P. et al. Quantum espresso: a modular and open-source software project for quantum simulations of materials. J Phys-Condens Mat 21 (2009). 21832390
- Perdew J. P., Burke K. & Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 77, 3865– 3868 (1996). 10062328
- Perdew J. P. & Yue W. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys.Rev.B 33, 8800– 8802 (1986). 9938293
- Serrano J. et al. Phonon dispersion relations of zinc oxide: Inelastic neutron scattering and\textitab initio calculations. Phys.Rev.B 81, 174304 (2010).
- Xia H., Xia Q. & Ruoff A. L. High-pressure structure of gallium nitride: Wurtzite-to-rocksalt phase transition. Phys.Rev.B 47, 12925– 12928 (1993). 10005492
- Sarasamak K., Limpijumnong S. & Lambrecht W. R. L. Pressure-dependent elastic constants and sound velocities of wurtzite SiC, GaN, InN, ZnO and CdSe and their relation to the high-pressure phase transition: A first-principles study. Phys.Rev.B 82, 035201 (2010).
Cited by
Sorted by citations
Jiang, P., Qian, X., & Yang, R. (2018) · Journal of Applied Physics · doi:10.1063/1.5046944 · Cited by 424 · see citing works
Zheng, Q., Li, C., Rai, A., Leach, J. H., Broido, D. A., & Cahill, D. G. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.014601 · Cited by 177 · see citing works
Jiang, P., Qian, X., & Yang, R. (2017) · Review of Scientific Instruments · doi:10.1063/1.4991715 · Cited by 175 · see citing works
First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review
Lindsay, L. (2016) · Nanoscale and Microscale Thermophysical Engineering · doi:10.1080/15567265.2016.1218576 · Cited by 129 · see citing works
- Authors
- Wu, X., Lee, J., Varshney, V., Wohlwend, J. L., Roy, A. K., & Luo, T.
- Affiliations
- University of Notre Dame (US)
- United States Air Force Research Laboratory (US)
- Corresponding author
- Luo, Tengfei
- Venue
- Scientific Reports
- Published
- 2016-03-01
- Volume
- 6
- Issue
- 1
- Pages
- 22504-22504
- ISSN
- 2045-2322 (ISSN-L)
- PMC
- PMC4772549
- OpenAlex
- W2289156364
- Cited by
- 189
- References
- 6
- Citations by year
- 2026: 11 · 2025: 21 · 2024: 21 · 2023: 17 · 2022: 16 · 2021: 24 · 2020: 18 · 2019: 20 · 2018: 21 · 2017: 16 · 2016: 4
- FWCI
- 9.06
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Locations
- Scientific Reports (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- Funders
- National Science Foundation (TG-CTS100078, 1433490)
- San Diego Supercomputer Center
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
- Physical Sciences › Materials Science › Materials Chemistry › ZnO doping and properties
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › GaN-based semiconductor devices and materials
- Keywords
- thermal conductivity, phonon transport, phonon group velocity, anharmonic phonon scattering, three-phonon scattering, phonon dispersion, size effect, wide bandgap semiconductors
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
