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Band offsets at the interface through hybrid density functionals
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Image of FIG. 1.
FIG. 1.

Electronic DOS of : (a) quartz structure, (b) low-density quartz-like structure, (c) amorphous . The energy is referred to the VBM of the quartz structure. The other scales are aligned through the O states. The band edges are marked. A Gaussian broadening of 0.2 eV was used.

Image of FIG. 2.
FIG. 2.

Atomistic model of 217 atoms representing the interface (top). Evolution of the VBM and conduction band minimum along a direction orthogonal to the interface plane (bottom), obtained at the PBE level.

Image of FIG. 3.
FIG. 3.

Band alignment scheme for the interface obtained in this work.


Generic image for table
Table I.

Mass density , bond length , and bond angles for amorphous in the bulk and interface models, compared to experimental values. Experimental values for the density, bond lengths, and bond angles are taken from Refs. 20, 23, and 24, respectively.

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Table II.

Band gaps of and amorphous , and valence and conduction band offsets at the interface, calculated at the PBE level, at the PBE0 level, and through the use of the mixed scheme (Refs. 11 and 12). Energies are given in eV.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Band offsets at the Ge/GeO2 interface through hybrid density functionals