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The differentiation of the plausible mechanism for the thermal decompositions of TMG and TEG taking place in MOCVD growth reactors was carried out by means of the quantum theoretical method using ab initio molecular orbital calculations. It was found that the combination of the radical mechanism for TMG, Ga(CH3)3–Δ·Ga(CH3)2+·CH3, and the molecular mechanism for TEG, Ga(C2H5)3–ΔGaH(C2H5)2+C2H4, explains qualitatively the experiment on the pyrolysis temperatures of TMG and TEG in the MOCVD growth reactor.

The mechanism of the monoatomic layer epitaxy (ALE) on the (100) As surface of GaAs crystals was elucidated in terms of the elementary reactions which control the epitaxial growth. A positive hole plays an important role in ALE. The potential energy hypersurface and the chemical structure changes following the progress of the elementary reaction with a positive hole were described.

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