Abstract
At germanium/high-k interfaces cations and oxygen interstitials can diffuse into the germanium substrate. Here we employ density functional theory calculations to investigate the interaction of a range of such cations (Al, Y, Zr, Nb, La, and Hf) with intrinsic defects and oxygen in germanium. It is predicted that high-k cations strongly bind with lattice vacancies, oxygen interstitials, and A-centers. The implications for microelectronic device performance are discussed.
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