We present, our preliminary results of a systematic theoretical study of the adsorption of N over As-terminated GaAs (100) (2×1) surfaces. We analyzed the changes in the bond-lengths, bond-angles and the energetics involved before and after deposition. Our results show that the N-atoms will prefer the unoccupied sites of the surface, close to the As dimer. The presence of N pushes the As dimer out of the surface, leading to the anion exchange between N and As atoms. Based on our results, we discussed the kinetics of the N islands formation during epitaxial growth of the III-Nitrides.
Kinetic Monte Carlo simulation; Nitridation; GaAs (100) (2x1)
