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Using combination of Density Functional Theory and Monte Carlo simulation, westudy the phase stability and electronic properties of two dimensionalhexagonal composites of boron nitride and graphene, with a goal to uncover therole of the interface geometry formed between the two. Our study highlightsthat preferential creation of extended armchair interfaces may facilitateformation of solid solution of boron nitride and graphene within a certaintemperature range. We further find that for band-gap engineering, armchairinterfaces or patchy interfaces with mixed geometry are most suitable.Extending the study to nanoribbon geometry shows that reduction ofdimensionality makes the tendency to phase segregation of the two phases evenstronger. Our thorough study should form an useful database in designing boronnitride-graphene composites with desired properties.

journal of alloys and compounds

Influence of Interface Geometry on Phase Stability and Bandgap  Engineering in Boron Nitride substituted Graphene: A Combined  First-principles and Monte Carlo Study