Abstract

We present ab inito calculations of a realistic HfO 2/SiO 2/Si interface and discuss its structural and electronic properties. Calculations reveal a variety of possible non-epitaxial atomic arrangements at the interface, associated with a substantial atomic disorder in the SiO 2 and HfO 2 region. Calculated band alignment, although predictably smaller than experimental values, allows for instructive analysis of band gap variation, dipole formation and defects near the interface.

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