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Anion variations at semiconductor interfaces: ZnSe(100)/GaAs(100) superlattices
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10.1116/1.1861044
/content/avs/journal/jvstb/23/2/10.1116/1.1861044
http://aip.metastore.ingenta.com/content/avs/journal/jvstb/23/2/10.1116/1.1861044

Figures

Image of FIG. 1.
FIG. 1.

Superlattice unit cells used in the calculation of the bond pair binding energy. Ga is green, As is yellow, Zn is blue, and Se is red. (a) An interface containing only Se–Ga bonds. (b) An interface containing only As–Zn bonds.

Image of FIG. 2.
FIG. 2.

Superlattice unit cells used in the calculation of the bond pair binding energy for the case where the interface contains an equal mix of As–Zn and Se–Ga bonds. (a) Both the As atoms and Se atoms are aligned along the [011] direction giving a “” geometry to the anion arrangement adjacent to the interface. (b) The interfacial anions are aligned along the [010] and [001] directions giving a “” geometry.

Image of FIG. 3.
FIG. 3.

Superlattice unit cells used in the bond pair binding energy. (a) The interface conceptually derived from ZnSe(100) heteroepitaxy on the “old” substrate. At the interface, the Se-to-As ratio is 1:3, and there is a charge deficit. (b) The interface conceptually derived from ZnSe(100) heteroepitaxy on a substrate. Here, the Se-to-As ratio 1:1. Note that the second layer Ga vacancies have been back-filled with Zn. Here, again, there is a charge deficit. (c) Same as (b) except that the second layer vacancy has been back-filled with Ga. This might be viewed as growth on a simple , rather than a structure, followed by displacement of one of the top-layer As dimers with Se. Note that this configuration produces a charge-neutral interface. (d) Same as (b), but with at 3:1 Se-to-As ratio. Experimentally, this corresponds to the displacement of one As atom from the structure with a Se atom. This interface is also charge neutral.

Image of FIG. 4.
FIG. 4.

Superlattice unit cells used in the calculation of the bond-pair binding energy for the cases where the interface region contains a vacancy. (a) The vacancy site contains two As NBOs and two Se NBOs. The presence of this vacancy guarantees charge neutrality at the interface. (b) Same as (a) except that the vacancy is off-set into the GaAs bulk and contains four As NBOs, and no Se NBOs.

Image of FIG. 5.
FIG. 5.

Superlattice unit cells used in the calculation of binding energy. (a) A Zn vacancy at the interface. (b) A Zn vacancy in the interior of the ZnSe bulk component.

Image of FIG. 6.
FIG. 6.

Same cells as in Fig. 4, except that here each superlattice unit cell contains two vacancies. Here, even in the extended crystal, the vacancies are in a staggered configuration. (a) Two Se and two As NBOs in each vacancy. (b) Four Se NBOs in one vacancy, and four As NBOs in the second vacancy.

Tables

Generic image for table
TABLE I.

Reference solids.

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TABLE II.

Numbers of atoms, vacancies, and bond pairs for interfaces studied.

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TABLE III.

Calculated DFT energies and energies estimated assuming bond pair additivity.

Generic image for table
TABLE IV.

Energy per bond-pair and per nonbonding orbital pair.

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/content/avs/journal/jvstb/23/2/10.1116/1.1861044
2005-03-09
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Anion variations at semiconductor interfaces: ZnSe(100)/GaAs(100) superlattices
http://aip.metastore.ingenta.com/content/avs/journal/jvstb/23/2/10.1116/1.1861044
10.1116/1.1861044
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