First‐principles study of the surface phase diagrams of GaN(0001) and (000−1) under oxide vapor phase epitaxy growth conditions. Issue 8 (1st March 2017)

• Record Type: Journal Article
• Authors: Kawamura, Takahiro; Kitamoto, Akira; Imade, Mamoru; Yoshimura, Masashi; Mori, Yusuke; Morikawa, Yoshitada; Kangawa, Yoshihiro; Kakimoto, Koichi
• Is Part Of: Physica status solidi. Volume 254:Issue 8(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-03-01
• Subjects: first‐principles calculations -- GaN -- oxide vapor phase epitaxy -- surface phase diagram; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201600706
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : 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 H2 pressure and high temperature growth conditions are favorable for decreasing O impurity incorporation.