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Combined in-situ photoemission spectroscopy and density functional theory of the Sr Zintl template for oxide heteroepitaxy on Si(001)
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10.1116/1.4807716
/content/avs/journal/jvstb/31/4/10.1116/1.4807716
http://aip.metastore.ingenta.com/content/avs/journal/jvstb/31/4/10.1116/1.4807716
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structural models used in the final state theory calculations for the SCLS of the Si(001) (2 × 2) surface (left) and the half-monolayer Sr on Si(001) (right). Significant surface relaxation is found in the top four Si layers in both cases. The middle part from the fifth to the 12th Si layer is considered to be the bulk.

Image of FIG. 2.
FIG. 2.

(Color online) RHEED patterns of the Si(001) surface as a function of Sr coverage for (a) 0, (b) 1/6, (c) 1/3, and (d) 1/2 ML Sr coverage on 2 × 1 Si(001) deposited at 600 °C. All patterns are viewed along the Si〈110〉 azimuth.

Image of FIG. 3.
FIG. 3.

(Color online) Ball-and-stick models of the surface structures of sub-monolayer Sr on Si (001) at a coverage of (a) 1/6, (b) 1/4, (c) 1/3, and (d) 1/2 monolayer. Large spheres represent Sr, while Si is represented by small spheres. For clarity, only the top three surface Si layers are shown with dimer bonds highlighted. Surface cells are indicated by straight lines.

Image of FIG. 4.
FIG. 4.

(Color online) (a) Photo-emitted valence band electrons in Si(001) under He Iα radiation ( = 21.22 eV) with a bias of  = 4 V applied to the sample. (b) Plane-averaged Hartree potential of (2 × 2) Si(001) as a function of distance along the (001) direction. Layer-by-layer projected densities of states (pDOS) are superimposed. The shaded areas in the pDOS plots are the occupied states below the Fermi level. (c) Ionization energy variation as a function of Sr coverage on 2 × 1 Si(001) from experiment (filled squares) and theory (open circles).

Image of FIG. 5.
FIG. 5.

(Color online) (a) Si 2 core-level spectrum of clean 2 × 1 Si(001) by XPS at room temperature. The energy positions of all components are expressed in terms of the binding energy relative to the binding energy of the well-resolved bulk component. The inset is a theoretical structure of Si(001) obtained from the DFT calculations. Si atoms in the top four layers relax significantly and symmetrically different atoms are labeled accordingly. Theoretical SCLS for these surface Si atoms calculated in initial-state and final-state theories are shown in (b) and (d), respectively. (c) Isosurface plot of electron density screening a core-hole at the down atom in a dimer. For clarity, only the top three surface Si layers are shown. The negative charge density centered at the down atom is saturated at 0.02 , while the positive charge density around the negative charge density is saturated at −0.02 .

Image of FIG. 6.
FIG. 6.

(Color online) Si 2 core-level spectrum of 1/2 ML-Sr/Si(001) by XPS at room temperature. The energy positions of all components are expressed in terms of the binding energy relative to binding energy of the well-resolved bulk component. The inset shows the theoretical structure of 1/2 ML-Sr/Si(001) obtained from the DFT calculations. The theoretical SCLS for the surface Si atoms in the top four layers, as calculated in initial-state and final-state theories, are shown in (b) and (d), respectively. (c) Isosurface plot of electron density screening a core-hole at a top Si atom in a dimer. The negative charge density centered at the Si atom is saturated at 0.02 , while the positive charge density around the negative charge density is saturated at −0.02 .

Image of FIG. 7.
FIG. 7.

(Color online) Si 2 chemical shifts in SrSi and SiO with respect to that in pure bulk Si calculated using final state theory. Insets are the atomic structures of three possible bulk phases of SrSi and SiO α-quartz.

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/content/avs/journal/jvstb/31/4/10.1116/1.4807716
2013-05-30
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Combined in-situ photoemission spectroscopy and density functional theory of the Sr Zintl template for oxide heteroepitaxy on Si(001)
http://aip.metastore.ingenta.com/content/avs/journal/jvstb/31/4/10.1116/1.4807716
10.1116/1.4807716
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