@article{oai:nagoya.repo.nii.ac.jp:00027055,
 author = {Bui, Kieu My and Iwata, Jun-Ichi and Kangawa, Yoshihiro and Shiraishi, Kenji and Shigeta, Yasuteru and Oshiyama, Atsushi},
 issue = {43},
 journal = {The Journal of Physical Chemistry C},
 month = {Nov},
 note = {We report density functional calculations that clarify atom-scale mechanisms of vapor-phase epitaxial growth of GaN with gas sources of trimethylgallium and ammonia. We identify various stable adsorption structures of a Ga atom and NHx molecules (x = 0–3) on GaN(0001) surfaces and find that NH2 and NH units spontaneously intervene in Ga–Ga surface bonds on Ga-rich GaN(0001) surface. We then explore the reaction in which NH3 on the surface is decomposed and becomes an N-incorporated structure, −Ga–(NH)–Ga–, on the Ga-rich GaN(0001) and find that the reaction occurs with the energy barrier of 0.63 eV. Further exploration reveals that a reaction of H2 desorption occurs with the energy barrier of 2 eV, leaving the N atom incorporated in the Ga–N network. This barrier can be overcome when we consider the chemical potential of an H2 molecule in the gas phase at the growth temperature. This N incorporation on GaN is a new growth mechanism catalyzed by the growing surface., ファイル公開：2019-11-01},
 pages = {24665--24671},
 title = {Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride},
 volume = {122},
 year = {2018}
}