Composition and strain dependence of band offsets at metamorphic In$_{x}$Ga$_{1-x}$As/In$_{y}$Al$_{1-y}$As heterostructures

TL;DR

This study uses first-principles calculations to analyze how alloy composition and strain influence band offsets at InGaAs/InAlAs heterostructures, revealing significant tunability with composition changes and minor effects from unintentional fluctuations.

Contribution

It provides detailed first-principles insights into how alloy composition and strain affect band offsets, highlighting the potential for tunability in heterostructure design.

Findings

Valence band offset (VBO) of 0.11 eV for specific composition

Small VBO variations (~0.1 eV) due to composition fluctuations

VBO range of about 1.1 eV across different strain states

Abstract

We have studied the In$_{x}$Ga$_{1-x}$As/In$_{y}$Al$_{1-y}$As (001) interface using first-principles ab-initio pseudopotential calculations, focusing on the effects of alloy composition and strain state on the electronic properties. In particular we estimate a valence band offset (VBO) of 0.11 eV (InGaAs higher), including spin-orbit and self-energy corrections, for a strain-compensated configuration with homogenous composition $x=y=0.75$ on a lattice-matched substrate. Unintentional composition fluctuations which are typically limited to a few percent and different short-range order effects give rise only to small variations on the VBO, of the order of 0.1 eV or less, whereas intentional substantial changes in the alloys composition allow to achieve a high tunability of band offsets. We predict a VBO varying in a range of about 1.1 eV for interfaces between the pure arsenides in different strain states as extreme cases of composition variation at In$_{x}$Ga$_{1-x}$As/In$_{y}$Al$_{1-y}$As heterostructures.