Modeling the Deposition of Carbon and Nitrogen Atom/Ions on Wurtzite AIN (001) Surface

The bonding behaviors of carbon and nitrogen atom/ions to wurtzite AlN (001) surface have been investigated theoretically using ab initio HF method and the semiempirical AM1 molecular orbital theory. The reactivities of ions were found to be higher on the surface than their neutral atoms based on the frontier molecular orbital theory. The information of the potential energy surfaces calculated for carbon and nitrogen atoms on the AlN substrate suggested that the more ordered and stable Al-N bond can be achieved compared to the Al-C bond. The surface nitride of AlN substrate would improve the quality of the interfacial bonds and hence increase the adhesion between the diamond films and the substrate. Further, the use of the anion beams with an appropriate intensity in ion beam assisted deposition is expected to be more effective for the forming of good ordered interfacial bond than the ionic beam.