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.