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Role of lone-pair electrons in Sb-doped amorphous InGaZnO4: Suppression of the hole-induced lattice instability
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10.1063/1.4801931
/content/aip/journal/apl/102/15/10.1063/1.4801931
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/15/10.1063/1.4801931
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Calculated PDOS's (PBE+U) for the p orbitals (green solid-filled curves) of (a) two O atoms that are to be a peroxide defect after capturing two holes and (b) an peroxide formed after capturing two holes in undoped a-IGZO, and for the s orbitals (red crosslines-filled curves) of (c) an Sb(III) dopant and (d) an Sb(V) in Sb(V)O6 octahedral configuration formed via capturing two holes in Sb-doped a-IGZO. In (c) and (d), the PDOS's for the p orbitals (green solid-filled curves) of O atoms near the Sb are also shown. In the insets of (b) and (d), the conduction band edge areas are magnified. The charge densities of the top-most valence states [(a) and (c)] for the (e) undoped and (f) Sb-doped a-IGZO are shown.

Image of FIG. 2.
FIG. 2.

Schematic diagrams of the energy levels and hybridizations related to (a) the O-2p in undoped a-IGZO and (b) the Sb-5s and O-2p in Sb-doped a-IGZO. The black (solid-filled) circles and (dashed) lines are for the normal amorphous structure, and the red (dot-filled) circles and (dot-dashed) lines indicate their hole-induced changes. The hole-induced lowerings of the (a) and (b) bonding levels are indicated by , which originate the hole-induced structural changes. The empty (a) and partially occupied (b) levels are located at δ above the CBM.

Image of FIG. 3.
FIG. 3.

Atomic structures of (a) the normal separated non-bonding and (b) peroxide bonding state in undoped a-IGZO. Those of (c) the normal Sb(III)-O separated non-bonding and (d) Sb(V)O6 octahedral bonding state in Sb-doped a-IGZO.

Image of FIG. 4.
FIG. 4.

Calculated total energies (PBE+U) (a) as a function of the inter-distance between two O atoms forming the peroxide defect in the neutral (filled rectangles) and (2+) (filled circles) charge states in undoped a-IGZO, and (b) as a function of the inter-distance between Sb and O atoms forming the Sb(V)O6 octahedral configuration in the neutral (filled rectangles) and (2+) (filled circles) charge states in Sb-doped a-IGZO.

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/content/aip/journal/apl/102/15/10.1063/1.4801931
2013-04-15
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of lone-pair electrons in Sb-doped amorphous InGaZnO4: Suppression of the hole-induced lattice instability
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/15/10.1063/1.4801931
10.1063/1.4801931
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