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2014 | 126 | 5 | 1215-1217
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2D B_xC_{1-x} Layers as Predicted by the Cluster-Expansion Approach

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In this work, the cluster-expansion method combined with extensive first-principles calculations is used for predicting the most stable 2D B_xC_{1-x} (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 B_xC_{1-x} layer may be stabilized by a metallic substrate.
  • Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland
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