During organo-metallic vapor phase epitaxy (OMVPE) of GaInP (001) layers, the structure of the growth surface has a profound influence on the microstructure, and the optical and electrical properties of the resulting bulk material. The β2(2×4) surface, terminated with P dimers, provides a thermodynamic driving force for CuPt_B ordering. Recently, surfactants such as Sb have been used to reduce this driving force. The use of surfactants to control the surface structure during growth has allowed for band-gap tailoring and the fabrication of heterostructures with no change in solid composition across the interface. Another exciting discovery was that high coverages of Sb induced a bulk triple period ordering. To further our understanding of these phenomena, the P terminated GaP(001) surface was studied via first principles calculations based on the Kohn-Sham density functional theory within the local density approximation (LDA). It was determined that under increasingly P-rich conditions, the β2(2×4) and then the c(4×4) reconstructions are stable. When the surface is covered with Sb, several different reconstructions are found to be stable in the allowable range of chemical potentials. Under lower group-V coverages the β2(2×4) is stable, while at high Sb coverage, (4×3) and (2×3) reconstructions are stable. We propose that these (×3) reconstructions explain the triple period ordering seen in GaInP grown with Sb as a surfactant. Total-energy calculations confirm that (×3) reconstructions provide a thermodynamic driving force for A-variant triple period ordering.

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   |texte=   Theory of Sb-induced triple-period ordering in GaInP
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