Dirac Cones in Two-Dimensional Borane

Authors

Miguel Martinez-Canales, University of EdinburghFollow
Timur R. Galeev, Utah State UniversityFollow
Alexander I. Boldyrev, Utah State UniversityFollow
Chris J. Pickard, University of CambridgeFollow

Document Type

Article

Journal/Book Title

Physical Review B

Publication Date

11-30-2017

Award Number

NSF, Division of Chemistry (CHE) 1664379

Funder

NSF, Division of Chemistry (CHE)

Volume

96

Issue

19

First Page

195442-1

Last Page

195442-5

Arxiv Identifier

https://arxiv.org/abs/1711.09847

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 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.

Recommended Citation

Martinez-Canales, M., Galeev, T. R., Boldyrev, A. I., & Pickard, C. J. (2017). Dirac cones in two-dimensional borane. Physical Review B, 96(19), 195442. https://doi.org/10.1103/PhysRevB.96.195442