TY - JOUR
T1 - DFT Modeling of Unintentional Oxygen Incorporation Enhanced by Magnesium in GaN(0001) and AlN(0001) Growth Surfaces during Metal-Organic Vapor-Phase Epitaxy
AU - Kusaba, Akira
AU - Kurniawan, Romeo Marcel
AU - Kempisty, Pawel Tomasz
AU - Kangawa, Yoshihiro
N1 - Funding Information:
This study was partially supported by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan, under the research projects, “Promoting Researches on the Supercomputer Fugaku” and “Research and development of next‐generation semiconductor to realize energy‐saving society (Grant no. JPJ005357)”, the JSPS KAKENHI (Grant nos. JP16H06418 and JP20K15181), and RIAM, Kyushu University Collaborative Research Program.
Publisher Copyright:
© 2022 Wiley-VCH GmbH.
PY - 2022/6
Y1 - 2022/6
N2 - 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.
AB - 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.
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U2 - 10.1002/pssb.202100430
DO - 10.1002/pssb.202100430
M3 - Article
AN - SCOPUS:85124773239
SN - 0370-1972
VL - 259
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
IS - 6
M1 - 2100430
ER -