Reaction analysis of nitrogen molecules and metals in the fabrication of the nitride ceramic thin film using ab initio molecular orbital method

In a nitride ceramic thin film, the fabrication of AlN and ZrN thin films was attempted by an Ar ion beam sputtering method. The ZrN thin film was fabricated by sputtering a Zr target in a nitrogen atmosphere, while the Al and nitrogen reaction required the bombardment of nitrogen ions. Fabrication for both was based on the reaction between nitrogen and Al or Zr atoms. Accordingly, clarifying the difference in reactions between nitrogen and Al or Zr required a theoretical analysis by an ab initio molecular orbital method. An ab initio molecular orbital method was used to analyze the reaction of nitrogen molecules to Al atoms or to Zr atoms. According to the method, the bond order of nitrogen atoms may decrease when they are approached by Zr atoms, while the bond order may change little when the nitrogen atoms are approached by Al atoms. The results of calculations indicated that nitrogen molecules react to Zr atoms more actively than to Al atoms.