Quantum chemical study of parasitic reaction in III–V nitride semiconductor crystal growth

We have discussed the gas-phase parasitic reactions in M(CH3)3/H2/NH3 systems following the elimination of methane by carrying out ab initio quantum chemical calculations, where M denotes Al, Ga, or In. It is clearly shown that the Al source gases enhance reactivity, and the adduct-derived chain compounds grow successively with high exothermicity. We have concluded that the strong Al–N coordination interaction contributes remarkably to the stabilization of the reaction system. In the presence of excess ammonia, we have proved that potential energy barrier of the methane elimination is reduced considerably. The methane elimination by reaction of carrier H2 gas with M(CH3)3 is also exothermic.