dc.contributor.author |
Ukpong, Aniekan M.
|
|
dc.contributor.author |
Chetty, Nithaya
|
|
dc.date.accessioned |
2012-06-25T06:46:46Z |
|
dc.date.available |
2012-06-25T06:46:46Z |
|
dc.date.issued |
2012-06 |
|
dc.description.abstract |
We present the results of first principles molecular-dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that an activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type structures. The lowest energy state of nitrogen vacancy complexes is negatively-charged and spin-polarised. Using the divacancy complex, we show that their formation induces spontaneous magnetic moments, which is tuneable by electron or hole injection. The Fermi level s-resonant defect state is identified as a unique signature of the ground state of the divacancy complex. Due to their ability to enhance the structural cohesion, only the di-vacancy and the nitrogen vacancy carbon-antisite complexes are able to suppress the Fermi level resonant defect state to open a gap between the conduction and valence bands. |
en |
dc.description.librarian |
nf2012 |
en |
dc.description.sponsorship |
The University of Pretoria under E2020 Project No. 5 and the National Institute of Theoretical Physics |
en_US |
dc.description.uri |
http://iopscience.iop.org/0953-8984 |
en_US |
dc.identifier.citation |
Ukpong AM & Chetty, N 2012, 'First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene', Journal of Physics : Condensed Matter, vol.24, no. 26, pp. 265002, 1-10. |
en |
dc.identifier.issn |
0953-8984 (print) |
|
dc.identifier.issn |
1361-648X (online) |
|
dc.identifier.other |
10.1088/0953-8984/24/26/265002 |
|
dc.identifier.uri |
http://hdl.handle.net/2263/19241 |
|
dc.language.iso |
en |
en_US |
dc.publisher |
IOP Publishing |
en_US |
dc.rights |
© 2012 IOP Publishing Ltd |
en_US |
dc.subject |
Nitrogen vacancy complexes |
en |
dc.subject |
Boronitrene |
en |
dc.subject.lcsh |
Molecular dynamics |
en |
dc.subject.lcsh |
Boron nitride |
en |
dc.title |
First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene |
en |
dc.type |
Postprint Article |
en |