Gillen, R and Robertson, J (2013) A hybrid density functional view of native vacancies in gallium nitride. J Phys Condens Matter, 25. 405501-.Full text not available from this repository.
We investigated the transition energy levels of the vacancy defects in gallium nitride by means of a hybrid density functional theory approach (DFT). We show that, in contrast to predictions from a recent study on the level of purely local DFT, the inclusion of screened exchange stabilizes the triply positive charge state of the nitrogen vacancy for Fermi energies close to the valence band. On the other hand, the defect levels associated with the negative charge states of the nitrogen vacancy hybridize with the conduction band and turn out to be energetically unfavorable, except for high n-doping. For the gallium vacancy, the increased magnetic splitting between up-spin and down-spin bands due to stronger exchange interactions in sX-LDA pushes the defect levels deeper into the band gap and significantly increases the associated charge transition levels. Based on these results, we propose the ϵ(0| - 1) transition level as an alternative candidate for the yellow luminescence in GaN.
|Uncontrolled Keywords:||Computer Simulation Electron Transport Energy Transfer Gallium Luminescent Measurements Models, Chemical Models, Molecular|
|Divisions:||Div B > Solid State Electronics and Nanoscale Science|
|Depositing User:||Unnamed user with email firstname.lastname@example.org|
|Date Deposited:||02 Sep 2016 16:21|
|Last Modified:||25 Sep 2016 22:44|