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Title: Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets

Abstract

Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report the analysis of thermal stability, phonons and thermal conductivity of BCN monolayers over a wide range of temperatures using classical molecular dynamics simulations. Our results show that in contrast to the case of graphene and boron nitride monolayers, the out-of-plane phonons in BCN monolayers induce an asymmetry in the phonon density of states at all temperatures. Despite possessing lower thermal conducting properties compared to graphene and BN monolayers, the BCN nanosheets do not lose thermal conductivity as much as graphene and BN in the studied temperature range of 200–1000 K, and thus, BCN nanosheets are suitable for thermal interface device applications over a wide range of temperatures. Besides their promising role in water splitting, the above-mentioned results highlight the possibility of expanding the use of BCN 2D materials in thermal management applications and thermoelectrics.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [4];  [1]
  1. Institute for Computational Molecular Science (ICMS); Temple University; Philadelphia; USA; Center for the Computational Design of Functional Layered Materials (CCDM)
  2. Institute for Computational Molecular Science (ICMS); Temple University; Philadelphia; USA; Temple Materials Institute (TMI)
  3. Institute for Computational Molecular Science (ICMS); Temple University; Philadelphia; USA
  4. Center for the Computational Design of Functional Layered Materials (CCDM); Temple University; Philadelphia; USA; Theoretical Sciences Unit
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1566639
DOE Contract Number:  
SC0012575
Resource Type:
Journal Article
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 10; Journal Issue: 47; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), electrocatalysis, solar (photovoltaic), mechanical behavior, superconductivity, magnetism and spin physics, water, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Chakraborty, Himanshu, Mogurampelly, Santosh, Yadav, Vivek K., Waghmare, Umesh V., and Klein, Michael L. Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. United States: N. p., 2018. Web. doi:10.1039/c8nr07373b.
Chakraborty, Himanshu, Mogurampelly, Santosh, Yadav, Vivek K., Waghmare, Umesh V., & Klein, Michael L. Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. United States. doi:10.1039/c8nr07373b.
Chakraborty, Himanshu, Mogurampelly, Santosh, Yadav, Vivek K., Waghmare, Umesh V., and Klein, Michael L. Mon . "Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets". United States. doi:10.1039/c8nr07373b.
@article{osti_1566639,
title = {Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets},
author = {Chakraborty, Himanshu and Mogurampelly, Santosh and Yadav, Vivek K. and Waghmare, Umesh V. and Klein, Michael L.},
abstractNote = {Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report the analysis of thermal stability, phonons and thermal conductivity of BCN monolayers over a wide range of temperatures using classical molecular dynamics simulations. Our results show that in contrast to the case of graphene and boron nitride monolayers, the out-of-plane phonons in BCN monolayers induce an asymmetry in the phonon density of states at all temperatures. Despite possessing lower thermal conducting properties compared to graphene and BN monolayers, the BCN nanosheets do not lose thermal conductivity as much as graphene and BN in the studied temperature range of 200–1000 K, and thus, BCN nanosheets are suitable for thermal interface device applications over a wide range of temperatures. Besides their promising role in water splitting, the above-mentioned results highlight the possibility of expanding the use of BCN 2D materials in thermal management applications and thermoelectrics.},
doi = {10.1039/c8nr07373b},
journal = {Nanoscale},
issn = {2040-3364},
number = 47,
volume = 10,
place = {United States},
year = {2018},
month = {1}
}

Works referenced in this record:

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004


The rise of graphene
journal, March 2007

  • Geim, A. K.; Novoselov, K. S.
  • Nature Materials, Vol. 6, Issue 3, p. 183-191
  • DOI: 10.1038/nmat1849

Van der Waals heterostructures
journal, July 2013

  • Geim, A. K.; Grigorieva, I. V.
  • Nature, Vol. 499, Issue 7459, p. 419-425
  • DOI: 10.1038/nature12385

Atomic layers of hybridized boron nitride and graphene domains
journal, February 2010

  • Ci, Lijie; Song, Li; Jin, Chuanhong
  • Nature Materials, Vol. 9, Issue 5, p. 430-435
  • DOI: 10.1038/nmat2711