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Title: Ab initio investigation of single-layer high thermal conductivity boron compounds

Journal Article · · Physical Review B
 [1];  [2]; ORCiD logo [3]; ORCiD logo [2]
  1. Univ. of California, Los Angeles, CA (United States); Beijing Inst. of Technology (China); China Academy of Engineering Physics, Mianyang (China)
  2. Univ. of California, Los Angeles, CA (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The discovery and design of materials with large thermal conductivities (κL) is important to address future heat management challenges, particularly as devices shrink to the nanoscale. This requires developing novel physical insights into the microscropic interactions and behaviors of lattice vibrations. In this work, we use ab initio phonon Boltzmann transport calculations to derive fundamental understanding of lattice thermal transport in two-dimensional (2D) monolayer hexagonal boron-based compounds, h-BX (X=N, P, As, Sb). Monolayer h-BAs, in particular, possesses structural and dispersion features similar to bulk cubic BAs and 2D graphene, which govern their ultrahigh room temperature κL (1300 W/m K and 2000–4000 W/m K, respectively), yet here combine to give significantly lower κL for monolayer h-BAs (400 W/m K at room temperature). This report explores this discrepancy, and thermal transport in the monolayer h-BX systems in general, via comparison of the microscopic mechanisms that govern phonon transport. Specifically we present calculations of phonon dispersions, velocities, scattering phase space and rates, and κL of h-BX monolayers as a function of temperature, size, defects, and other fundamental parameters. From these calculations, we make predictions of the thermal conductivities of h-BX monolayers, and more generally develop deeper fundamental understanding of phonon thermal transport in 2D and bulk materials.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF); Alfred P. Sloan Research Fellowship
Grant/Contract Number:
AC05-00OR22725; DMR-1753393; FG-2019-11788; ACI-1548562; ACI-1445606
OSTI ID:
1558527
Alternate ID(s):
OSTI ID: 1557357
Journal Information:
Physical Review B, Vol. 100, Issue 8; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 53 works
Citation information provided by
Web of Science

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Cited By (4)

Modulated thermal conductivity of 2D hexagonal boron arsenide: a strain engineering study journal January 2019
Emerging interface materials for electronics thermal management: experiments, modeling, and new opportunities journal January 2020
Basic physical properties of cubic boron arsenide journal September 2019
Strain and electric field tuning of 2D hexagonal boron arsenide journal September 2019