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Title: Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles

Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:
SC0001299; FG02-09ER46577
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 20; Related Information: CHORUS Timestamp: 2017-05-22 22:09:41; Journal ID: ISSN 2469-9950
American Physical Society
Country of Publication:
United States

Citation Formats

Li, Chunhua, and Broido, David. Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.205203.
Li, Chunhua, & Broido, David. Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles. United States. doi:10.1103/PhysRevB.95.205203.
Li, Chunhua, and Broido, David. Mon . "Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles". United States. doi:10.1103/PhysRevB.95.205203.
title = {Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles},
author = {Li, Chunhua and Broido, David},
abstractNote = {},
doi = {10.1103/PhysRevB.95.205203},
journal = {Physical Review B},
number = 20,
volume = 95,
place = {United States},
year = {Mon May 22 00:00:00 EDT 2017},
month = {Mon May 22 00:00:00 EDT 2017}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.95.205203

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  • Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of eight semiconducting single-layer TMDCs, MX{sub 2} (M = Mo, W, Zr, and Hf, X = S and Se), by using the first-principles-driven phonon Boltzmann transport equation approach. The validity of the single-mode relaxation time approximation to predict the thermal conductivity of TMDCs is assessed by comparing the results with the iterative solution of the phonon Boltzmann transport equation. We find that the phononic thermal conductivities of 2H-type TMDCs are above 50 W/mK at room temperaturemore » while the thermal conductivity values of the 1T-type TMDCs are much lower, when the size of the sample is 1 μm. A very high thermal conductivity value of 142 W/mK was found in single-layer WS{sub 2}. The large atomic weight difference between W and S leads to a very large phonon bandgap which in turn forbids the scattering between acoustic and optical phonon modes and thus resulting in very long phonon relaxation time.« less
  • We present first-principles calculations of the thermal and thermal transport properties of Bi 2 Te 3 that combine an ab initio molecular dynamics (AIMD) approach to calculate interatomic force constants (IFCs) along with a full iterative solution of the Peierls-Boltzmann transport equation for phonons. The newly developed AIMD approach allows determination of harmonic and anharmonic interatomic forces at each temperature, which is particularly appropriate for highly anharmonic materials such as Bi 2 Te 3 . The calculated phonon dispersions, heat capacity, and thermal expansion coefficient are found to be in good agreement with measured data. The lattice thermal conductivity, κmore » l , calculated using the AIMD approach nicely matches measured values, showing better agreement than the κ l obtained using temperature-independent IFCs. A significant contribution to κ l from optic phonon modes is found. Already at room temperature, the phonon line shapes show a notable broadening and onset of satellite peaks reflecting the underlying strong anharmonicity.« less
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  • Here, silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it advantageous for thermal management applications. In this paper we present ab initio calculations of the in-plane and cross-plane thermal conductivities, κ in and κ out, of three common hexagonal polytypes of SiC: 2H, 4H and 6H. The phonon Boltzmann transport equation is solved iteratively using as input interatomic force constants determined from density functional theory. Both κ in and κ out decrease with increasing n in nH SiC because of additionalmore » low-lying optic phonon branches. These optic branches are characterized by low phonon group velocities, and they increase the phase space for phonon-phonon scattering of acoustic modes. Also, for all n, κ in is found to be larger than κ out in the temperature range considered. At electron concentrations present in experimental samples, scattering of phonons by electrons is shown to be negligible except well below room temperature where it can lead to a significant reduction of the lattice thermal conductivity. This work highlights the power of ab initio approaches in giving quantitative, predictive descriptions of thermal transport in materials. It helps explain the qualitative disagreement that exists among different sets of measured thermal conductivity data and provides information of the relative quality of samples from which measured data was obtained.« less