title: First-principles theoretical study of hydrolysis of stepped and kinked Ga-terminated GaN surfaces.
abstract: : We have investigated the initial stage of hydrolysis process of Ga-terminated GaN surfaces by using first-principles theoretical calculations. We found that the activation barrier of H2O dissociation at the kinked site of the Ga-terminated GaN surface is about 0.8 eV, which is significantly lower than that at the stepped site of about 1.2 eV. This is consistent with the experimental observation where a step-terrace structure is observed after the etching process of Ga-terminated GaN surfaces with catalyst-referred etching method. Detailed analysis on the nature of the chemical interaction uring the hydrolysis processes will be discussed.
authors.affiliation: Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan. morikawa@prec.eng.osaka-u.ac.jp.
authors.forename: Mari
authors.initials: M
authors.lastname: Oue
authors.forename: Kouji
authors.initials: K
authors.lastname: Inagaki
authors.forename: Kazuto
authors.initials: K
authors.lastname: Yamauchi
authors.forename: Yoshitada
authors.initials: Y
authors.lastname: Morikawa