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First‐principles study of the surface phase diagrams of GaN(0001) and (000−1) under oxide vapor phase epitaxy growth conditions
Author(s) -
Kawamura Takahiro,
Kitamoto Akira,
Imade Mamoru,
Yoshimura Masashi,
Mori Yusuke,
Morikawa Yoshitada,
Kangawa Yoshihiro,
Kakimoto Koichi
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600706
Subject(s) - epitaxy , monolayer , impurity , vapor phase , materials science , phase (matter) , atom (system on chip) , adsorption , oxide , phase diagram , surface (topology) , crystallography , layer (electronics) , chemistry , nanotechnology , thermodynamics , metallurgy , physics , geometry , mathematics , organic chemistry , computer science , embedded system
First‐principles calculations are used to investigate the stable structures of the GaN(0001) and (000–1) surfaces under oxide vapor phase epitaxy growth conditions. The surface phase diagrams as a function of temperature and Ga pressure are described. It was found that the GaN(0001) surface is covered by OH groups. For the GaN(000–1) surface, the stable surface structure is with H atoms adsorbed on the topmost N atoms or an O atom stably incorporated into the Ga monolayer. We discuss the relationship between the growth conditions and O impurity incorporation. From the results, we suggest that high H 2 pressure and high temperature growth conditions are favorable for decreasing O impurity incorporation.