Atomistic insights into the anisotropic mechanical properties and role of ripples on the thermal expansion of h-BCN monolayers.

ABSTRACT: Monolayer boron-carbon-nitrogen (h-BCN) has been studied in comparison with graphene and hexagonal boron nitride (h-BN) using classical molecular dynamics (MD) simulations with an aim to better understand the structural and thermal behaviors and the anisotropic mechanical properties. The structural features of the simulated sample were analyzed using the pair-correlation function and a full width at half maximum (FWHM). As a hetero-structure of h-BN and graphene, the C-C bond in the h-BCN is responsible for an improved FWHM compared to graphene. Consistent with graphene and h-BN, the in-plane lattice parameter of h-BCN shows thermal contraction over a wide range of temperatures and exhibits a system size dependence. The observed thermal contraction is explained by the presence of out-of-pl

SUBMITTER: Thomas S 

PROVIDER: S-EPMC9059568 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature