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Formation of substoichiometric at the interface
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View: Figures


Image of FIG. 1.
FIG. 1.

(a) Oxygen vacancy formation energies at the interface. The interface is modeled by considering bulk models of , , , amorphous , and monoclinic . The horizontal (red) line in corresponds to the decomposition energy per oxygen atom of . Filled black circles indicate the neutral charge state and result from in the suboxide region. Filled dark gray (blue) and light gray (green) squares correspond to the charge state for -type and -type germanium, respectively. (b) The same for the interface.

Image of FIG. 2.
FIG. 2.

Applied alignment scheme for oxygen vacancies in . The defect formation energies vs Fermi energy level and the valence and conduction band edges ( and ) are first obtained at the PBE level (black). The valence and conduction band shifts ( and ) are derived from hybrid functional calculations (blue). The formation energies of the oxygen vacancy are determined in correspondence of the semiconductor band edges fixed through the experimental valence band offset (red). The case of Ge is illustrated with (Refs. 3 and 24). For Si, we used (Refs. 25 and 26).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Formation of substoichiometric GeOx at the Ge–HfO2 interface