Band Alignment at GaxIn1–xP/AlyIn1–yP Alloy Interfaces from Hybrid Density Functional Theory Calculations

Abstract

The composition dependence of the natural band alignment at the GaxIn1–xP/AlyIn1–yP alloy interface is investigated via hybrid functional based density functional theory. The direct–indirect crossover for the GaxIn1–xP and AlyIn1–yP alloys is calculated to occur for x = 0.9 and y = 0.43. The calculated GaxIn1–xP/AlyIn1–yP interface band alignment shows a crossover from type-I to type-II with increasing Ga content x. The valence band offset is essentially positive irrespective of the alloy compositions, and amounts up to 0.56 eV. The conduction band offset varies between −0.85 and 1.16 eV.