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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}
}