2D Bx C1-xlayers as predicted by the cluster-expansion approach

Abstract

In this work, the cluster-expansion method combined with extensive -rst-principles calculations is used for predicting the most stable 2D Bx C1x (x ≤ 0:5) layers. For concentrations of B up to≈38%, the honeycomb structure of the boron-carbon compound is preserved, whereas for larger concentrations, the boron atoms tend to form 2D clusters and/or ribbons that are fragments of a triangular boron sheet. Our studies indicate that the incorporation of boron into graphene is energetically unfavorable even for low concentrations of B, however, the graphene-like structure of the Bx C1x layer may be stabilized by a metallic substrate.