Xie, Z;
Sui, Y;
Buckeridge, J;
Catlow, CRA;
Keal, TW;
Sherwood, P;
Walsh, A;
... Sokol, AA; + view all
(2017)
Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM.
physica status solidi (a)
, 214
(4)
, Article 1600445. 10.1002/pssa.201600445.
Preview |
Text
Buckeridge_pssa_gan_si_o_final_accepted.pdf - Accepted Version Download (286kB) | Preview |
Abstract
Using hybrid quantum mechanical/molecular mechanical (QM/MM) embedded cluster calculations, we investigate the stabilization of silicon and oxygen dopants in GaN. Formation energies of Si on a Ga site and O on an N site are calculated at two levels of theory using conventional thermochemical and kinetic exchange and correlation density functionals (B97-2 and BB1k). We confirm the shallow donor nature of these substitutional defects. We find that the 0/1+ transition levels for both Si and O species lie well above the bottom of the conduction band, in agreement with previous supercell-based simulations. The origin of this artifact is discussed in the context of relevant experimental results and we show how correct in-gap shallow levels can be ascertained in good agreement with experiment.
| Type: | Article |
|---|---|
| Title: | Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM |
| Location: | Lille, FRANCE |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/pssa.201600445 |
| Publisher version: | http://doi.org/10.1002/pssa.201600445 |
| Language: | English |
| Additional information: | © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This version is the author accepted manuscript/version of record [delete as appropriate]. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Technology, Physical Sciences, Materials Science, Multidisciplinary, Physics, Applied, Physics, Condensed Matter, Materials Science, Physics, cluster calculations, doping, GaN, n-type semiconductors, oxygen, silicon, LEVEL TRANSIENT SPECTROSCOPY, GALLIUM-NITRIDE, DEEP LEVELS, ION-IMPLANTATION, POINT-DEFECTS, BASIS-SETS, AB-INITIO, ALN, POTENTIALS, LUMINESCENCE |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1546002 |
Archive Staff Only
 |
View Item |
