Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets
[1];
[2];
[3];
- Institute for Computational Molecular Science (ICMS); Temple University; Philadelphia; USA; Center for the Computational Design of Functional Layered Materials (CCDM)
- Institute for Computational Molecular Science (ICMS); Temple University; Philadelphia; USA; Temple Materials Institute (TMI)
- Institute for Computational Molecular Science (ICMS); Temple University; Philadelphia; USA
- Center for the Computational Design of Functional Layered Materials (CCDM); Temple University; Philadelphia; USA; Theoretical Sciences Unit
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.
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- SC0012575
- OSTI ID:
- 1566639
- Journal Information:
- Nanoscale, Vol. 10, Issue 47; ISSN 2040-3364
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
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