Composition and strain dependence of band offsets at metamorphic InxGa1-xAs/InyAl1-yAs heterostructures

We have studied the InxGa1-xAs/InyAl1-yAs (100) 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 InxGa1-xAs/InyAl1-yAs heterostructures.