Dirac cones in two-dimensional borane

Dataset

Abstract

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 E_f. 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 (Science {350}, 1513 (2015)). Chemical bonding analysis reveals the boron layer in the network being bound by delocalized four-center two-electron {\sigma} bonds. Finally, we suggest high-pressure could be a feasible route to synthesise two-dimensional borane.

Data Citation

Martinez-Canales, Miguel; Galeev, Timur; Boldyrev, Alexander; Pickard, Chris. (2017). Dirac cones in two-dimensional borane, 2012-2017 [dataset]. University of Edinburgh. School of Physics and Astronomy. http://dx.doi.org/10.7488/ds/2250.
Date made available21 Nov 2017
PublisherEdinburgh DataShare
Temporal coverage1 Jan 2012 - 16 Oct 2017
Geographical coverageUnited Kingdom

Cite this