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Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets

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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.

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

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Publication details

The article was received on 10 Sep 2018, accepted on 11 Oct 2018 and first published on 12 Oct 2018


Article type: Communication
DOI: 10.1039/C8NR07373B
Citation: Nanoscale, 2018, Advance Article
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    Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets

    H. Chakraborty, S. Mogurampelly, V. K. Yadav, U. V. Waghmare and M. L. Klein, Nanoscale, 2018, Advance Article , DOI: 10.1039/C8NR07373B

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