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Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM
Authors:
Zijuan
Xie
(Harbin Institute of Technology; University College London)
,
Yu
Sui
(Harbin Institute of Technology)
,
John
Buckeridge
(University College London)
,
C. Richard A.
Catlow
(University College London)
,
Thomas W.
Keal
(STFC)
,
Paul
Sherwood
(STFC)
,
Aron
Walsh
(University of Bath)
,
David O.
Scanlon
(University College London; Diamond Light Source)
,
Scott M.
Woodley
(University College London)
,
Alexey A.
Sokol
(University College London)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Physica Status Solidi (a)
State:
Published (Approved)
Published:
November 2016
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.
Journal Keywords: cluster calculations; doping; GaN; n-type semiconductors; oxygen; silicon
Subject Areas:
Materials,
Chemistry,
Physics
Technical Areas: