Abstract
Using the first-principles pseudopotential method we have calculated band offsets between ordered and disordered Ga0.5In0.5P and between ordered GaInP2 and GaAs. We find valence band offsets of 0.10 and 0.27 eV for the two interfaces with the valence band maximum on ordered GaInP2 and GaAs, respectively. Using experimental band gaps these offsets indicate that the ordered/disordered Ga0.5In0.5P interface has type I band alignment and that the ordered GaInP2/GaAs interface has type II alignment. Assuming transitivity of the band offsets, these results suggest a type I alignment between disordered Ga0.5In0.5P and GaAs and a transition from type I to type II as the GaInP side becomes more ordered. Our calculations also show that ordered GaInP2 has a strong macroscopic electric polarization. This polarization will generate electric fields in inhomogeneous samples, strongly affecting the electronic properties of the material.
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