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Post date: Oct 11, 2016 3:21:32 PM
Polymorphism of two-dimensional boron
In an article just published in Nano Lett., we evaluate the structural stability and diversity of elemental boron layers by treating them as pseudoalloy B1–x⬡x, where ⬡ is a vacancy in the close-packed triangular B lattice. This approach allows for an elegant use of the cluster expansion method in combination with first-principles density-functional theory calculations, leading to a thorough exploration of the configurational space. A finite range of compositions x is found where the ground-state energy is essentially independent of x, uncovering a variety of stable B-layer phases (all metallic) and suggesting polymorphism, in stark contrast to graphene or hexagonal BN.
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