A DFT study of reaction pathways of NH 3 decomposition on InN (0001) surface

Abstract

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. © 2012 American Institute of Physics.