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First principles electronic structure calculations are carried out toinvestigate the band alignments of tensile strained (001) Ge interfaced with(001) In$_{x}$Al$_{1-x}$As. The sensitivities of band offsets to interfacialstructure, interfacial stoichiometry, and substrate stoichiometry, areinvestigated. Large qualitative variations of the valence and conduction bandoffsets are observed, including changes of the band offset type, indicating theimportance of local structural variations of the interface for band offsets inreal samples. Our results explain recent measurements of band offsets derivedfrom XPS core level spectra in terms of As atoms penetrating through the firstfew monolayers of the Ge film. Analogous studies are carried out for thediffusion of other species across the interface, and in general the bandoffsets vary approximately linearly with diffusion depth relative to the valuesfor pristine "sharp" interfaces, where the sign of the linear variation dependson the diffusing species. This large sensitivity of the band alignments tointerface details indicates potential routes to chemically control the bandoffset of this group IV/III-V interface by tuning the stoichiometry of thesubstrate surface that the thin film is grown on.

First principles calculations of band offsets at heterovalent $\varepsilon$-Ge/In$_x$Al$_{1-x}$As interfaces