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Electronic structure and band alignment at the interface
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10.1063/1.2432402
/content/aip/journal/jap/101/3/10.1063/1.2432402
http://aip.metastore.ingenta.com/content/aip/journal/jap/101/3/10.1063/1.2432402
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) The unit cell structure of Si-terminated used for the surface electronic properties calculations. (b) The total and partial density of states of atoms in each layer of the unit cell.

Image of FIG. 2.
FIG. 2.

(a) The top-down view of the reconstructed (0001) surface of the C-terminated . The dashed parallelogram indicates the unit mesh. (b) A side view of the unit cell. (c) The total density of states and partial density of states of atoms in each layer of the unit cell.

Image of FIG. 3.
FIG. 3.

Supercells constructed for DFT calculations consisting of six layers of (0001), five layers of monoclinic , and of vacuum. (a) Structure with a Si-terminated interface. (b) Structure with a C-terminated interface.

Image of FIG. 4.
FIG. 4.

XPS spectra of (a) Si peak for bulk , (b) Hf peak for a film on , (c) Hf and Si peaks for a film on , and (d) the valence band spectra of bulk and a film on .

Image of FIG. 5.
FIG. 5.

Partial density of states at the interface and second layer for the (a) Si-terminated and (b) C-terminated supercells.

Image of FIG. 6.
FIG. 6.

A schematic illustration of the band alignment determination methods by XPS analysis and DFT calculations.

Image of FIG. 7.
FIG. 7.

Least-squares fit of (a) and (b) valence band spectra with the corresponding instrumentally broadened theoretical density of states.

Image of FIG. 8.
FIG. 8.

Electrostatic potential as a function of distance across the interface for the (a) Si-terminated and (b) C-terminated structures of .

Image of FIG. 9.
FIG. 9.

Comparison of band alignment results based on XPS analysis and DFT calculations.

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/content/aip/journal/jap/101/3/10.1063/1.2432402
2007-02-07
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure and band alignment at the HfO2∕4H-SiC interface
http://aip.metastore.ingenta.com/content/aip/journal/jap/101/3/10.1063/1.2432402
10.1063/1.2432402
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