Adsorption and pathways of single atomistic processes on TiN (1Â 1Â 1) surfaces: A first principle study

The adsorption and pathways of atomistic processes on TiN (1 1 1) surfaces were calculated with the first principle, which is based on density functional theory. The pathways of atomistic diffusion involve the diffusion of atoms from the FCC to the HCP site. Results show that diffusion energy of a Ti atom is greater than that of a N atom, whereas the diffusion energy of Si on the Ti layer is less than that of Si on the N layer. Si and N could easily form stable structures while bonding on the N layer. Lastly, Si atoms can stabilize the activity of N atoms while promoting the spread of Ti atoms during deposition.