Dynamic observation and theoretical analysis of initial O molecule adsorption on polar and -plane surfaces of GaN

Sumiya, Masatomo*; Sumita, Masato*; Asai, Yuya*; Tamura, Ryo*; Uedono, Akira*; Yoshigoe, Akitaka 

The initial oxidation of different GaN surfaces [the polar Ga-face (+c) and N-face (-c) and the nonpolar (100) ()plane] under O molecular beam irradiation was studied by real-time synchrotron radiation X-ray photoelectron spectroscopy and DFT molecular dynamics calculation. The results predict that triplet O either dissociates or chemisorbs at the bridge position on the +c-surface, while on N-terminated -c-surface the O2 molecule only undergoes dissociative chemisorption. On the -GaN surface, although the dissociation of O is dominant, the bond length and angle were found to fluctuate from those of O molecules adsorbed on the polar surfaces. The computational model including both the surface spin and polarity of GaN is useful for understanding the interface between GaN and oxide layers in metal-oxide electronic.