  Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display
excellent catalytic activity for water splitting. Here, we report 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, the BCN nanosheets are
suitable for thermal interface device applications over a wide range of
temperatures. Besides their promising role in water splitting, the above
results highlight the possibility of expanding the use of BCN 2D materials in
thermal management applications and thermoelectrics.

Mesoscale and Nanoscale Physics