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.
Original language | English |
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Pages (from-to) | 195442 |
Number of pages | 11 |
Journal | Physical Review B |
Volume | 96 |
Issue number | 19 |
DOIs | |
Publication status | Published - 30 Nov 2017 |
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Miguel Martinez-Canales
- School of Physics and Astronomy - Senior Lecturer
Person: Academic: Research Active