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

Abstract

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 inmore » 2D and bulk materials.« less

Authors:
 [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)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF); Alfred P. Sloan Research Fellowship
OSTI Identifier:
1558527
Alternate Identifier(s):
OSTI ID: 1557357
Grant/Contract Number:  
AC05-00OR22725; DMR-1753393; FG-2019-11788; ACI-1548562; ACI-1445606
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Fan, Hang, Wu, Huan, Lindsay, Lucas, and Hu, Yongjie. Ab initio investigation of single-layer high thermal conductivity boron compounds. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.085420.
Fan, Hang, Wu, Huan, Lindsay, Lucas, & Hu, Yongjie. Ab initio investigation of single-layer high thermal conductivity boron compounds. United States. doi:10.1103/PhysRevB.100.085420.
Fan, Hang, Wu, Huan, Lindsay, Lucas, and Hu, Yongjie. Wed . "Ab initio investigation of single-layer high thermal conductivity boron compounds". United States. doi:10.1103/PhysRevB.100.085420. https://www.osti.gov/servlets/purl/1558527.
@article{osti_1558527,
title = {Ab initio investigation of single-layer high thermal conductivity boron compounds},
author = {Fan, Hang and Wu, Huan and Lindsay, Lucas and Hu, Yongjie},
abstractNote = {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.},
doi = {10.1103/PhysRevB.100.085420},
journal = {Physical Review B},
number = 8,
volume = 100,
place = {United States},
year = {2019},
month = {8}
}

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Cited by: 7 works
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