Half-occupation Approach for the Ab Initio Calculation of Strained Ga(AsSb)/GaAs Valence Band Offsets

An ab initio based scheme for the determination of the valence band offset between different III–V semiconductor systems is presented on the example of GaAs and Ga(AsSb) pseudomorphically strained to GaAs for Sb concentrations up to 37.5%. Modified core-to-valence band maximum calculations are used in combination with the half-occupation technique. The valence band offsets between GaAs and Ga(AsSb) are needed for the predictive design of optically active quantum well heterostructures emitting in the near-infrared region of the electromagnetic spectrum.