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A interface with: (a) a passivated Ge–H bond, (b) a center and a released H atom. [(c) and (d)] similar to [(a) and (b)] but with H replaced by a F atom. Arrows point to H and F atoms. Ge–H dissociation is exothermic by 0.3 eV and the barrier is 1.2 eV. The energy penalty and barrier of Ge–F dissociation is close to zero and 0.4 eV, respectively, [Ge: light gray, O: gray, H, F: white spheres].
[(a)–(c)] Migration of a molecule (shown with arrows) in the near interfacial layer (NIL) of a interface, and (d) exothermic oxidation reaction and formation of new interfacial Ge–O–Ge bonds. The rate-limiting step is the migration of in the NIL [Ge: light gray, O: gray, migrating O: dark gray spheres].
O protrusions at a interface: [(a) and (b)] with two Ge–O–Ge bonds, [(c) and (d)] with three Ge–O–Ge bonds. [(b) and (d)] may act as carrier traps since they contain a divalent Ge atom (shown with an arrow) [Ge: light gray, O: gray, protruding O: dark gray spheres].
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