Computational study on transamination of alkylamides with NH3 during metalorganic chemical vapor deposition of tantalum nitride

摘要: Abstract DFT calculations were employed to investigate transamination during metalorganic chemical vapor deposition (MOCVD) of transition metal nitrides films, such as titanium nitride (TiN) and tantalum (TaN). The calculated energetics rate constants for the ligand exchange tert -butylimidotris(dimethylamido) (TBTDMT) with NH 3 demonstrated that addition form ammonia adduct, TBTDMT·NH , proton transfer dissociation dimethylamine afford net dimethylamido are facile even at low temperature (∼300 °C). -butylimido ligand, however, was relatively slow those temperatures but became appropriate CVD growth (∼600 °C). Rapid is consistent lower TaN by MOCVD in presence efficient removal carbon-containing ligands, incorporation higher levels nitrogen resulting films.