Characterization of reconstructed SiC(100) surfaces using soft-x-ray photoemission spectroscopy

Bermudez, V. M.; Long, J. P.

doi:10.1063/1.114061

Cited by 79 publications

(39 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[5][6][7][8][11][12][13] Figure 1͑d͒ shows the bridging carbon dimer structure proposed on the C-SiC ͑001͒ 2ϫ2 surface. 5,8,[11][12][13] The top layer C dimers bridge the second layer Si dimers along the dimer bond in a zigzag pattern.…”

Section: Introductionmentioning

confidence: 99%

“…2 The crystal structure of cubic SiC is the zincblende type and its ͑001͒ surface is silicon-terminated ͓Si-SiC ͑001͔͒ or carbon-terminated ͓C-SiC ͑001͔͒ due to the alternately stacked silicon and carbon layers. Recently, the structures of SiC ͑001͒ surfaces have been studied experimentally [2][3][4][5][6][7][8][9][10][11][12][13] and theoretically. 14 -33 The 2ϫ1 dimer row structures ͓Fig.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Tamura

Gordon

2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

Multiconfigurational self-consistent field calculations have been performed to investigate structural and electronic properties of cubic siliconcarbide (001) (SiC (001)) surfaces. The dimer on silicon-terminated SiC (001) (Si-SiC (001)) is found to be diradical in nature, due to destabilization of the π bond by bending the dimer. Since the SiClattice constant is larger than that of diamond, the >C=C< dimer on the carbonterminated SiC (001) (C-SiC (001)) surface is flatter and its π bond is stronger than those on diamond (001). The bridging dimer on the C-SiC (001) exhibits relatively small multiconfigurational character despite its bent geometry. H2adsorption onto the Si-SiC (001) diradical dimer is more favorable than that onto the partial π bonded Si (001) dimer. As the dimer geometry becomes flatter, the π bond becomes stronger and the H2adsorption on the dimer becomes less favorable. Multiconfigurational self-consistent field calculations have been performed to investigate structural and electronic properties of cubic silicon carbide ͑001͒ ͑SiC ͑001͒͒ surfaces. The dimer on silicon-terminated SiC ͑001͒ ͑Si-SiC ͑001͒͒ is found to be diradical in nature, due to destabilization of the bond by bending the dimer. Since the SiC lattice constant is larger than that of diamond, the ϾCvCϽ dimer on the carbon-terminated SiC ͑001͒ ͑C-SiC ͑001͒͒ surface is flatter and its bond is stronger than those on diamond ͑001͒. The bridging dimer on the C-SiC ͑001͒ exhibits relatively small multiconfigurational character despite its bent geometry. H 2 adsorption onto the Si-SiC ͑001͒ diradical dimer is more favorable than that onto the partial bonded Si ͑001͒ dimer. As the dimer geometry becomes flatter, the bond becomes stronger and the H 2 adsorption on the dimer becomes less favorable.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Tamura

Gordon

2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…In particular, the (001) surfaces of the cubic polytype β-SiC have been studied with a variety of experimental [3][4][5][6][7][8][9][10][11] and theoretical [12][13][14][15] techniques. At the end of the eighties, it was established that these surfaces are terminated by only one species and a clear assignment of different LEED patterns to either C-or Si-terminated surfaces was given [3].…”

mentioning

confidence: 99%

“…C-terminated surfaces -Experimentally, C-terminated surfaces are obtained either by ethylene decomposition on Si-terminated substrates [4,5], or by Si sublimation [3,6,9] between 1200 and 1500 K. The two techniques lead to samples characterized by different diffraction data [5] and photoemission spectra [6,8]. We devised two series of computations, to investigate the two preparation methods.…”

mentioning

confidence: 99%

Reconstruction and Thermal Stability of the Cubic SiC (001) Surfaces

Catellani¹,

Galli²,

Gygi³

1996

Phys. Rev. Lett.

View full text Add to dashboard Cite

The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2×2) and p(2×1) reconstructions, depending on preparation conditions and thermal treatment, and we suggest experimental probes to identify the various reconstructed geometries. Furthermore we show that Si-terminated surfaces exhibit a p(2×1) reconstruction at T = 0, whereas above room temperature they oscillate between a dimer row and an ideal geometry below 500 K, and sample several patterns including a c(4×2) above 500 K.Typeset using REVT E X 1

show abstract

“…We can calculate the differences (the 'dispersion') between the Kohn-Sham eigenvalues calculated at different points of the Brillouin zone, and compare these with recent photoemission experiments performed on the (3×2) surface [41][42][43][44] . Our results, and equivalent results in the literature are presented in Table 2.…”

Section: Electronicmentioning

confidence: 99%

Series of(n×2)Si-rich reconstructions of β-SiC(001): A prospective atomic wire

2001

View full text Add to dashboard Cite

We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3×2) reconstruction of the β-SiC (001) surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is unambiguously favored for all reasonable values of Si chemical potential. We then use structures derived from the TAADM parent to model the silicon lines that are observed when the (3×2) reconstruction is annealed (the (n×2) series of reconstructions), using a density-functional-tight-binding method. We find that as we increase n, and so separate the lines, a structural transition occurs in which the top addimer of the line flattens. We also find that associated with the separation of the lines is a large decrease in the HOMO-LUMO gap, and that the HOMO state becomes quasi-one-dimensional. These properties are qualititatively and quantitatively different from the electronic properties *

show abstract

Characterization of reconstructed SiC(100) surfaces using soft-x-ray photoemission spectroscopy

Abstract: Surface xray diffraction study of the Au(111) electrode in 0.01 M NaCl: Electrochemically induced surface reconstruction J.

Cited by 79 publications

References 11 publications

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Reconstruction and Thermal Stability of the Cubic SiC (001) Surfaces

Series of(n×2)Si-rich reconstructions of β-SiC(001): A prospective atomic wire

Contact Info

Product

Resources

About