DFT Modeling of Unintentional Oxygen Incorporation Enhanced by Magnesium in GaN(0001) and AlN(0001) Growth Surfaces during Metal-Organic Vapor-Phase Epitaxy

Akira Kusaba, Romeo Marcel Kurniawan, Paweł Kempisty, Yoshihiro Kangawa

Research output: Contribution to journalArticlepeer-review

Abstract

Understanding the physics of unintentional doping and defect formation during epitaxial growth of III-nitride semiconductors is crucial to develop optical and electronic devices. Herein, the impact of magnesium doping on unintentional oxygen incorporation into GaN and AlN during metal-organic vapor-phase epitaxy is investigated by first-principles calculations. It is found that the presence of Mg substituting group-III atoms (Ga or Al) in subsurface layers energetically promotes unintentional oxygen incorporation. The calculation results also suggest that even when Mg + H complex defects exist in subsurface layers, they promote unintentional oxygen incorporation in a similar manner. The mechanism of unintentional oxygen incorporation enhanced by magnesium doping and complex defect structures is discussed in terms of charge neutrality or electron-counting model in the growth surface.

Original languageEnglish
Article number2100430
JournalPhysica Status Solidi (B) Basic Research
Volume259
Issue number6
DOIs
Publication statusPublished - Jun 2022

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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