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First-principles study of initial growth of GaXO layer on GaAs-β2(2 × 4) surface and interface passivation by F
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10.1063/1.3662892
/content/aip/journal/jap/110/10/10.1063/1.3662892
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/10/10.1063/1.3662892
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Top (a) and side (b) view of the GaAs(001)-β2(2x4) surface. Large (small) filled circles indicate top- (third-) layer As atoms, whereas large (small) empty circles represent second- (fourth-) layer Ga atoms.

Image of FIG. 2.
FIG. 2.

(Color online) (a)-(e) Side views of one to five Ga2O3 molecular growth gradually on the GaAs(001)-β2(2x4) interface. Ga, As, and O atoms are depicted by gray, purple, and red balls, respectively. Total density of states are present below the corresponding surface structures, and Fermi levels are set at 0 eV.

Image of FIG. 3.
FIG. 3.

(Color online) Side view of 5Ga2O3/GaAs(001)-β2(2x4) interface (a) and GaXO/GaAs interface (b) with two O removals. Ga, As, and O atoms are depicted by gray (big), purple (small), and red balls, respectively.

Image of FIG. 4.
FIG. 4.

(Color online) Density of states for Ga2O3/GaAs and GaxO/GaAs interfaces. Fermi level is set at 0 eV for Ga2O3/GaAs, and the valence band maximum (VBM) of GaxO/GaAs is aligned with respect to that of Ga2O3/GaAs. Valence band and conduction band edges are defined with red lines based on the edge location of the bulk GaAs. (b) and (c) show the partial charge distriubtion with the bandgap for Ga2O3/GaAs and GaxO/GaAs, respectively. Electron density is 2.0 × 10-2 e Å-3 and 6.0 × 10-2 for GaXO/GaAs and Ga2O3/GaAs, respectively. The Ga, As, and O atoms are depicted by gray, purple, and red balls, respectively.

Image of FIG. 5.
FIG. 5.

(Color online) (a) DOS comparison of Ga2O3/GaAs interface (a) and GaxO/GaAs interface with and without F passivation, respectively. Fermi level is set at 0 eV. The insets show side views of the Ga2O3/GaAs interface (a) and GaxO/GaAs interface (b) with F passivation. The Ga, As, F, and O atoms are depicted by gray (big), purple (small), light blue, red balls, respectively.

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/content/aip/journal/jap/110/10/10.1063/1.3662892
2011-11-29
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of initial growth of GaXO layer on GaAs-β2(2 × 4) surface and interface passivation by F
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/10/10.1063/1.3662892
10.1063/1.3662892
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