Polymorphism of two-dimensional boron.
basic_science · Level V
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- Record sourced from PubMed, PMID 22494396.
- Also identified by DOI 10.1021/nl3004754.
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Abstract
The structural stability and diversity of elemental boron layers are evaluated by treating them as pseudoalloy B(1-x)[hexagon](x), where [hexagon] 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.