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Using an atomistic first principles approach, we investigate the band offsetof the GaAs/AlxGa1-xAs heterojunctions for the entire range of the Al dopingconcentration 0<x<=1. We apply the coherent potential approach to handle theconfiguration average of Al doping and a recently proposed semi-local exchangepotential to accurately determine the band gaps of the materials. Thecalculated band structures of the GaAs, AlAs crystals and band gaps of theGaAs/AlxGa1-xAs alloys, are in very good agreement with the experimentalresults. We predict that valence band offset of the GaAs/AlxGa1-xAsheterojunction scales with the Al concentration x in a linear fashion asVBO(x)~0.587 x, and the conduction band offset scales with x in a nonlinearfashion. Quantitative comparisons to the corresponding experimental data aremade.

Band offset of GaAs/AlxGa1-xAs heterojunctions from atomistic first principles