The structural properties of a-Al2O3/In0.5Ga0.5As, a-HfO2/In0.5Ga0.5As, and a-ZrO2/In0.5Ga0.5As interfaces were investigated by density-functional theory (DFT) molecular dynamics (MD) simulations. Realistic amorphous a-Al2O3, a-HfO2, and a-ZrO2 samples were generated using a hybrid classical-DFT MD “melt-and-quench” approach and tested against the experimental properties. For each stack type, two systems with different initial oxide cuts at the interfaces were investigated. All stacks were free of midgap states, but some had band-edge states which decreased the bandgaps by 0%–40%. The band-edge states were mainly produced by deformation, intermixing, and bond-breaking, thereby creating improperly bonded semiconductor atoms. The interfaces were dominated by metal-As and O−In/Ga bonds which passivated the clean surface dangling bonds. The valence band-edge states were mainly localized at improperly bonded As atoms, while conduction band-edge states were mainly localized at improperly bonded In and Ga atoms. The DFT-MD simulations show that electronically passive interfaces can be formed between high-κ oxides dielectrics and InGaAs if the processing does not induce defects because on a short time scale the interface spontaneously forms electrically passive bonds as opposed to bonds with midgap states.
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