Density Functional Theory (DFT) calculations were used to determine the adsorption energy of GaCl molecule on the GaN(0001) surface covered with mixture of NH₃ admolecules and NH₂ radicals. This corresponds to physical conditions during GaN growth by hydride vapor phase epitaxy method (HVPE). The average content of ammonia in the mixture of admolecules have been estimated to be in the range 25-32 percent. We present a series of adsorption curves for surface with various NH₃/NH₂ ratio. We show that the adsorption energy of GaCl molecule strongly depends on the composition of this mixture. Gallium chloride is strongly attached (with energy of about 6 eV) when the surface is covered mostly by NH₂ radicals. For comparison, we also show the adsorption of InCl molecule on the same surface. With the increase of ammonia content the adsorption energy of both species decreases significantly. Termination of the InCl adsorption occurs at lower NH₃/NH₂ ratio than termination of GaCl adsorption. That suggests the above factor contributing to the fact that InGaN growth requires different conditions than growth of pure GaN.

Adsorption energy of GaCl molecule on GaN(0001) surface covered with mixture of NH₃/NH₂ admolecules.

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