skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Atomic structure determination of the 3C-SiC(001) c(4x2) surface reconstruction: Experiment and theory

Abstract

The structure of the Si-terminated 3C-SiC(001)-c(4x2) surface reconstruction is determined using synchrotron-radiation-based x-ray photoelectron diffraction from the Si 2p and C 1s core levels. Only the alternating up-and-down dimer (AUDD) model reproduces satisfactorily the experimental results. The refinement of the AUDD model leads to a height difference of (0.4{+-}0.1) A between the up and down Si-Si dimers. Also, the top and bottom dimers have alternating bond lengths at (2.5{+-}0.2) A and (2.2{+-}0.2) A, respectively. These results are in excellent agreement with ab initio density-functional calculations, which also further support the high sensitivity of this reconstruction on lateral strain and on the presence of defects. Finally, beyond well-established synchrotron-radiation-based core-level photoemission spectroscopy, an assignment is made on the structural origin of each Si 2p surface and subsurface shifted component, based on their different photoelectron diffraction patterns.

Authors:
;  [1];  [2];  [3];  [4];  [5];  [6];  [5]; ;  [7]
  1. Departamento de Fisica de la Materia Condensada and Instituto Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid (Spain)
  2. (France)
  3. Materials Design, Inc., Angel Fire, New Mexico 87710, USA and Materials Design, Inc., 72000 Le Mans (France)
  4. Commissariat a l'Energie Atomique, Laboratoire SIMA, DSM-DRECAM-SPCSI, Batiment 462, Saclay, 91191 Gif-sur-Yvette Cedex, France and Departement de Physique, Universite de Paris-Sud, 91405 Orsay Cedex (France)
  5. (United States)
  6. Department of Physics, Northern Illinois University, DeKalb, Illinois 60115-2854 (United States)
  7. Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
Publication Date:
OSTI Identifier:
20951432
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 19; Other Information: DOI: 10.1103/PhysRevB.75.195315; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BOND LENGTHS; DEFECTS; DENSITY FUNCTIONAL METHOD; DIMERS; ELECTRON DIFFRACTION; PHOTOEMISSION; SEMICONDUCTOR MATERIALS; SILICON CARBIDES; SURFACES; X-RAY DIFFRACTION; X-RAY PHOTOELECTRON SPECTROSCOPY

Citation Formats

Tejeda, A., Michel, E. G., Commissariat a l'Energie Atomique, Laboratoire SIMA, DSM-DRECAM-SPCSI, Batiment 462, Saclay, 91191 Gif-sur-Yvette Cedex, France and Departement de Physique, Universite de Paris-Sud, 91405 Orsay Cedex, Wimmer, E., Soukiassian, P., Department of Physics, Northern Illinois University, DeKalb, Illinois 60115-2854, Dunham, D., Department of Physics, University of Wisconsin--Eau Claire, Wisconsin 54702, Rotenberg, E., and Denlinger, J. D. Atomic structure determination of the 3C-SiC(001) c(4x2) surface reconstruction: Experiment and theory. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.195315.
Tejeda, A., Michel, E. G., Commissariat a l'Energie Atomique, Laboratoire SIMA, DSM-DRECAM-SPCSI, Batiment 462, Saclay, 91191 Gif-sur-Yvette Cedex, France and Departement de Physique, Universite de Paris-Sud, 91405 Orsay Cedex, Wimmer, E., Soukiassian, P., Department of Physics, Northern Illinois University, DeKalb, Illinois 60115-2854, Dunham, D., Department of Physics, University of Wisconsin--Eau Claire, Wisconsin 54702, Rotenberg, E., & Denlinger, J. D. Atomic structure determination of the 3C-SiC(001) c(4x2) surface reconstruction: Experiment and theory. United States. doi:10.1103/PHYSREVB.75.195315.
Tejeda, A., Michel, E. G., Commissariat a l'Energie Atomique, Laboratoire SIMA, DSM-DRECAM-SPCSI, Batiment 462, Saclay, 91191 Gif-sur-Yvette Cedex, France and Departement de Physique, Universite de Paris-Sud, 91405 Orsay Cedex, Wimmer, E., Soukiassian, P., Department of Physics, Northern Illinois University, DeKalb, Illinois 60115-2854, Dunham, D., Department of Physics, University of Wisconsin--Eau Claire, Wisconsin 54702, Rotenberg, E., and Denlinger, J. D. Tue . "Atomic structure determination of the 3C-SiC(001) c(4x2) surface reconstruction: Experiment and theory". United States. doi:10.1103/PHYSREVB.75.195315.
@article{osti_20951432,
title = {Atomic structure determination of the 3C-SiC(001) c(4x2) surface reconstruction: Experiment and theory},
author = {Tejeda, A. and Michel, E. G. and Commissariat a l'Energie Atomique, Laboratoire SIMA, DSM-DRECAM-SPCSI, Batiment 462, Saclay, 91191 Gif-sur-Yvette Cedex, France and Departement de Physique, Universite de Paris-Sud, 91405 Orsay Cedex and Wimmer, E. and Soukiassian, P. and Department of Physics, Northern Illinois University, DeKalb, Illinois 60115-2854 and Dunham, D. and Department of Physics, University of Wisconsin--Eau Claire, Wisconsin 54702 and Rotenberg, E. and Denlinger, J. D.},
abstractNote = {The structure of the Si-terminated 3C-SiC(001)-c(4x2) surface reconstruction is determined using synchrotron-radiation-based x-ray photoelectron diffraction from the Si 2p and C 1s core levels. Only the alternating up-and-down dimer (AUDD) model reproduces satisfactorily the experimental results. The refinement of the AUDD model leads to a height difference of (0.4{+-}0.1) A between the up and down Si-Si dimers. Also, the top and bottom dimers have alternating bond lengths at (2.5{+-}0.2) A and (2.2{+-}0.2) A, respectively. These results are in excellent agreement with ab initio density-functional calculations, which also further support the high sensitivity of this reconstruction on lateral strain and on the presence of defects. Finally, beyond well-established synchrotron-radiation-based core-level photoemission spectroscopy, an assignment is made on the structural origin of each Si 2p surface and subsurface shifted component, based on their different photoelectron diffraction patterns.},
doi = {10.1103/PHYSREVB.75.195315},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 19,
volume = 75,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2007},
month = {Tue May 15 00:00:00 EDT 2007}
}
  • An electron beam (EB) irradiation effect on the Si(001)-c(4x2) surface was investigated by using low-energy electron diffraction. Quarter-order spots become dim and streaky by EB irradiation below {approx}40 K, indicating a disordering in the c(4x2) arrangement of buckled dimers. A quantitative analysis of decreasing rates of the spot intensity at various conditions of beam current, beam energy, and substrate temperature leads to a proposal for a mechanism of the disordering in the buckled-dimer arrangement in terms of electronic excitation, electron-phonon coupling, and carrier concentration.
  • The atomic structure of the c(2[times]2) reconstruction of the C -terminated 3C-SiC(001) surface was unambiguously determined by scanning tunneling microscopy and surface-core-level-resolved photoelectron diffraction studies. This surface is found to uniquely and uniformly consist of anomalous bridge-bonded C dimers with a C-C bond length of 1.22thinspthinsp[Angstrom]. Furthermore, an extensive angle-resolved photoemission study clearly identifies two occupied [pi] state bands due to the surface-normal and -parallel [pi] orbitals of the [ital triple-bonded] C dimers. This provides an electronic explanation of the stability of this unique surface reconstruction. [copyright] [ital 1999] [ital The American Physical Society]
  • No abstract prepared.
  • The morphology and structure of 3C-SiC(001) surfaces, grown on Si(001) and prepared via hydrogen etching, are studied using atomic force microscopy (AFM), low-energy electron diffraction (LEED), and Auger electron spectroscopy (AES). On the etched samples, flat surfaces with large terraces and atomic steps are revealed by AFM. In ultrahigh vacuum a sharp LEED pattern with an approximate (5x1) periodicity is observed. AES studies reveal a ''bulklike'' composition up to the near surface region and indicate that an overlayer consisting of a weakly bound silicon oxide monolayer is present.
  • Clean and flat (001) surfaces of CuInSe{sub 2}/GaAs grown by molecular-beam epitaxy could be prepared by the combination of a Se capping and decapping process and subsequent Ar{sup +} ion sputtering and annealing. The formation of a (4x2) reconstruction was observed with low-energy electron diffraction. Soft x-ray photoemission spectroscopy was performed on the prepared surfaces and revealed surface core-level binding energy shifts in the Cu 2p{sub 3/2}, Se 3d, and In 4d levels which are associated with surface atoms. The structure model of a combined metal adatom-Se dimer structure is proposed to refer to the (4x2) reconstruction.