Dirac cones in two-dimensional borane

Miguel Martinez-Canales, Timur R. Galeev, Alexander I. Boldyrev, Chris J. Pickard

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

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.
Original languageEnglish
Pages (from-to)195442
Number of pages11
JournalPhysical Review B
Volume96
Issue number19
DOIs
Publication statusPublished - 30 Nov 2017

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