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research article

Energetics of native point defects in GaN: A density-functional study

Miceli, Giacomo  
•
Pasquarello, Alfredo  
2015
Microelectronic Engineering

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap in agreement with experiment. With respect to previous semilocal calculations, the calculated formation energies and charge transition levels are found to be significantly different in quantitative terms, while the overall qualitative trend remains similar. In Ga-rich conditions, the nitrogen vacancy corresponds to the most stable defect for all Fermi energies in the band gap, but its formation energy is too high to account for autodoping. Our calculations also indicate that the gallium vacancy does not play any compensating role in n-type GaN. (C) 2015 Elsevier B.V. All rights reserved.

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Type
research article
DOI
10.1016/j.mee.2015.04.015
Web of Science ID

WOS:000362308000013

Author(s)
Miceli, Giacomo  
Pasquarello, Alfredo  
Date Issued

2015

Publisher

Elsevier

Published in
Microelectronic Engineering
Volume

147

Start page

51

End page

54

Subjects

III-nitride

•

GaN

•

Native defects

•

Hybrid density functional

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
December 2, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/121044
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