| dc.contributor |
EPSRC - Engineering and Physical Sciences Research Council |
|
| dc.contributor |
NSF - National Science Foundation |
|
| dc.contributor |
Office of Naval Research Global |
|
| dc.contributor |
Martinez-Canales, Miguel |
|
| dc.creator |
Martinez-Canales, Miguel |
|
| dc.creator |
Galeev, Timur |
|
| dc.creator |
Boldyrev, Alexander |
|
| dc.creator |
Pickard, Chris |
|
| dc.date |
2017-11-21T13:54:12Z |
|
| dc.date |
2017-11-21T13:54:12Z |
|
| dc.date.accessioned |
2023-02-17T20:52:35Z |
|
| dc.date.available |
2023-02-17T20:52:35Z |
|
| dc.identifier |
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. https://doi.org/10.7488/ds/2250. |
|
| dc.identifier |
https://hdl.handle.net/10283/2949 |
|
| dc.identifier |
https://doi.org/10.7488/ds/2250 |
|
| dc.identifier.uri |
http://localhost:8080/xmlui/handle/CUHPOERS/244027 |
|
| dc.description |
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. |
|
| dc.format |
application/zip |
|
| dc.format |
text/plain |
|
| dc.language |
eng |
|
| dc.publisher |
University of Edinburgh. School of Physics and Astronomy |
|
| dc.rights |
Creative Commons Attribution 4.0 International Public License |
|
| dc.subject |
Dirac cones |
|
| dc.subject |
Density Functional Theory |
|
| dc.subject |
Two-dimensional systems |
|
| dc.subject |
Electronic structure |
|
| dc.subject |
Physical Sciences::Solid state Physics |
|
| dc.title |
Dirac cones in two-dimensional borane |
|
| dc.type |
dataset |
|
| dc.coverage |
UK |
|
| dc.coverage |
UNITED KINGDOM |
|
| dc.coverage |
start=2012-01-01; end=2017-10-16; scheme=W3C-DTF |
|