Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM
File(s)pssa_gan_si_o_final_accepted.pdf (325.76 KB)
Accepted version
Author(s)
Type
Journal Article
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.
Date Issued
2016-11-30
Date Acceptance
2016-11-15
Citation
Physica Status Solidi. A: Applications and Materials Science, 2016, 214 (4)
ISSN
1862-6300
Publisher
Wiley
Journal / Book Title
Physica Status Solidi. A: Applications and Materials Science
Volume
214
Issue
4
Copyright Statement
This is the peer reviewed version of the following article: Xie, Z., Sui, Y., Buckeridge, J., Catlow, C. R. A., Keal, T. W., Sherwood, P., Walsh, A., Scanlon, D. O., Woodley, S. M. and Sokol, A. A. (2017), Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. Phys. Status Solidi A, 214: n/a, 1600445, which has been published in final form at https://dx.doi.org/10.1002/pssa.201600445. This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.
Subjects
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
Publication Status
Published
Article Number
1600445