Dirac cones in two-dimensional borane

M. Martinez-Canales, T. Galeev, A. Boldyrev, C. Pickard

Physical Review B 96, 195442 (2017)

#highpressure#condensedmatter#molecularstructure

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LQ placeholderWe introduce 2D borane, a single-layered BH structure, which is the most stable layered phase found in our structure searches.

We introduce 2D borane, a single-layered BH structure, which is the most stable layered phase found in our structure searches.

We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to density functional theory calculations, two-dimensional borane is semimetallic, with two symmetry-related Dirac cones meeting right at the Fermi energy Ef. The curvature of the cones is lower than in graphene, thus closer to the ideal linear dispersion. Its structure, formed by a puckered trigonal boron network with hydrogen atoms connected to each boron atom, can be understood as distorted, hydrogenated borophene [Mannix et al., Science 350, 1513 (2015)]. Chemical bonding analysis reveals the boron layer in the network being bound by delocalized four-center two-electron σ bonds. Finally, we suggest high pressure could be a feasible route to synthesize two-dimensional borane.

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