Effect of magnesium on the structure and growth of GaN(0001)

Northrup, John E.
March 2005
Applied Physics Letters;3/21/2005, Vol. 86 Issue 12, p122108
Academic Journal
First-principles total energy calculations were performed to determine the effect of Mg on the structure and growth of the GaN(0001) surface. The relative stabilities of possible Mg-rich reconstructions were determined with respect to those of the clean surface. In very Mg-rich conditions it is proposed that the surface structure comprises 1/2 to 3/4 ML of Mg substituting for Ga in the top layer. The stability of these structures reduces the range of Ga chemical potentials for which the Ga-bilayer is stable and therefore provides an explanation for why the window for smooth growth of GaN is narrowed when Mg is present. A structural model for the 2×2 reconstruction of the GaN(0001):Mg surface is proposed.


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