Abstract
AbstractWith finite bandgaps, g‐BNC, a boron nitride monolayer (g‐BN) phase within a graphene layer, is a promising semiconductor for next generation electronics. We report its mechanics dependence of the g‐BN concentration, including the high order elastic constants and mechanical failure, through a first‐principles study based on density functional theory. The in‐plane stiffness as well as third order elastic constants of graphene can be linearly tuned with g‐BN concentration. The longitudinal mode elastic constants are sensitive to the BN modification, in contrast to the shear mode elastic constants. This study may provide guidance in optimizing the mechanics of graphene‐based nanodevices.
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