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research article

Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals

Komsa, Hannu-Pekka  
•
Pasquarello, Alfredo  orcid-logo
January 3, 2012
Journal of Physics: Condensed Matter

The formation energies and charge transition levels of vacancy and antisite defects in GaAs and In0.5Ga0.5As are calculated through hybrid density functionals. In As-rich conditions, the As antisite is the most stable defect in both GaAs and InGaAs, except for n-type GaAs for which the Ga vacancy is favored. The Ga antisite shows the lowest formation energy in Ga-rich conditions. The As antisite provides a consistent interpretation of the defect densities measured at mid-gap for both GaAs/oxide and InGaAs/oxide interfaces.

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Comparison_of_vacancy _and _antisite _defects.pdf

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Submitted version (Preprint)

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openaccess

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CC BY-NC-ND

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