A DFT study of reaction pathways of NH3 decomposition on InN (0001) surface.
Reaction pathways for complete decomposition of ammonia on the InN (0001) surface are investigated using first principles calculations. We show that while the initial NH(3) decomposition on this surface can proceed by H dissociation, its further decomposition is most favorable by H transfer. The calculated low diffusion barriers for the decomposed species on the surface imply that the metal-organic chemical vapor deposition growth of InN is a reaction-limited process rather than diffusion-limited at low adsorbate coverage.
Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Weronika
W
Walkosz
Peter
P
Zapol
G Brian
GB
Stephenson