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Chemical trends of defects at HfO2:GaAs and Al2O3:GaAs/InAs/InP/GaSb interfaces
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10.1063/1.4799364
/content/aip/journal/jap/113/13/10.1063/1.4799364
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/13/10.1063/1.4799364

Figures

Image of FIG. 1.
FIG. 1.

Quantum confinement effect in HfO2:GaAs (110) interface model, compared with the GaAs (110) surface model.

Image of FIG. 2.
FIG. 2.

The supercell used for defect calculation. The lattice parameters are 11.3 Å and 54.6 Å. Hydrogen atoms are added on the two surfaces and the interface to passivate the dangling bonds. A vacuum layer of 14 Å is inserted.

Image of FIG. 3.
FIG. 3.

(a) The relaxed HfO2:GaAs (110) model. The interface is (110) plane and the viewing direction is [10-1]. (b) The relaxed Al2O3:GaAs (100) model, (c) the calculated PDOS of the HfO2:GaAs (110) model, and (d) the calculated PDOS of the Al2O3:GaAs(100) model.

Image of FIG. 4.
FIG. 4.

Charge map and PDOS of As-As anti-bonding at the Al2O3:GaAs (100) interface: (a) and (c) the anti-bonding state are empty, (b) and (d) the anti-bonding state are filled with one electron.

Image of FIG. 5.
FIG. 5.

Charge map and PDOS of Ga DB at the Al2O3:GaAs (100) interface: (a) the Ga DB is empty and (b) the Ga DB is filled with one electron.

Image of FIG. 6.
FIG. 6.

Charge map and PDOS of As DB at the HfO2:GaAs (110) and Al2O3:GaAs (100) interfaces. The As DBs in (a) and (b) are fully filled with two electrons each and that in (c) is half empty with one electron.

Image of FIG. 7.
FIG. 7.

Alignment of calculated defect energy levels with respect to the GaAs band edges.

Image of FIG. 8.
FIG. 8.

Relaxed structures with (a) Ga-Ga dimer, (b)-(f) 1- to 5-fold oxidized Ga sites, and (g)-(k) 1- to 4-fold oxidized As sites at the HfO2:GaAs (100) and Al2O3:GaAs (100) interfaces. Their PDOSs are plotted in Fig. 8 .

Image of FIG. 9.
FIG. 9.

The PDOS for various Ga and As defects.

Image of FIG. 10.
FIG. 10.

Charge maps of the DBs and anti-bonding at the Al2O3:InAs/InP/GaSb(100) interfaces: (a) In DB at the Al2O3:InAs (100) interface, (b) In DB and the Al2O3:InP(100) interface, (c) Ga DB at the Al2O3:GaSb(100) interface, (d) As-As anti-bonding at the Al2O3:InAs (100) interface, (e) P-P anti-bonding at the Al2O3:InP(100) interface, and (f) Sb-Sb anti-bonding at the Al2O3:GaSb(100) interface.

Image of FIG. 11.
FIG. 11.

Alignment of the empty Ga/In DBs and P-P/As-As/Sb-Sb anti-bonding levels in respect to the GaAs, InAs, InP, and GaSb band edges.

Tables

Generic image for table
Table I.

The calculated band energies by the sX method and modified pseudopotentials method, compared to the experimental values (eV) (unit eV) from Ref. 41 .

Generic image for table
Table II.

The calculated VBOs by hybrid sX functional method, comparing with the experimental value (unit eV).

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/content/aip/journal/jap/113/13/10.1063/1.4799364
2013-04-05
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Chemical trends of defects at HfO2:GaAs and Al2O3:GaAs/InAs/InP/GaSb interfaces
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/13/10.1063/1.4799364
10.1063/1.4799364
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