Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations
Abstract
Here we investigate Ge mixing at the Si(001) surface and characterize the 2 N Si(001) reconstruction by means of hybrid quantum and molecular mechanics calculations (QM/MM). Avoiding fake elastic dampening, this scheme allows to correctly take into account long range deformation induced by reconstructed and defective surfaces. We focus in particular on the dimer vacancy line (DVL) and its interaction with Ge adatoms. We first show that calculated formation energies for these defects are highly dependent on the choice of chemical potential and that the latter must be chosen carefully. Characterizing the effect of the DVL on the deformation field, we also find that the DVL favors Ge segregation in the fourth layer close to the DVL. Using the activation-relaxation technique (ART nouveau) and QM/MM, we show that a complex diffusion path permits the substitution of the Ge atom in the fourth layer, with barriers compatible with mixing observed at intermediate temperature. We also show that the use of QM/MM results in much more signi cant corrections at the saddle points (up to 0.5 eV) that at minima, demonstrating its importance for describing kinetics correctly.
- Authors:
-
- Univ. de Montreal, Quebec (Canada). Dept de Physique; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
- Univ. of Grenoble Alpes, Grenoble (France)
- Univ. of Grenoble Alpes, Grenoble (France); Alternative Energies and Atomic Energy Commission (CEA) and Institute for Nanoscience and Cryogenics (INAC), Grenoble (France). Atomistic Simulation Lab
- Univ. Pierre and Marie Curie, Paris (France). Lab of Theoretical Condensed Matter Physics; Univ. de Montreal, Quebec (Canada). Dept de Physique
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Natural Science and Engineering Research council of Canada
- OSTI Identifier:
- 1185571
- Alternate Identifier(s):
- OSTI ID: 1180370
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 15; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Béland, Laurent Karim, Machado-Charry, Eduardo, Pochet, Pascal, and Mousseau, Normand. Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.155302.
Béland, Laurent Karim, Machado-Charry, Eduardo, Pochet, Pascal, & Mousseau, Normand. Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations. United States. https://doi.org/10.1103/PhysRevB.90.155302
Béland, Laurent Karim, Machado-Charry, Eduardo, Pochet, Pascal, and Mousseau, Normand. Mon .
"Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations". United States. https://doi.org/10.1103/PhysRevB.90.155302. https://www.osti.gov/servlets/purl/1185571.
@article{osti_1185571,
title = {Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations},
author = {Béland, Laurent Karim and Machado-Charry, Eduardo and Pochet, Pascal and Mousseau, Normand},
abstractNote = {Here we investigate Ge mixing at the Si(001) surface and characterize the 2 N Si(001) reconstruction by means of hybrid quantum and molecular mechanics calculations (QM/MM). Avoiding fake elastic dampening, this scheme allows to correctly take into account long range deformation induced by reconstructed and defective surfaces. We focus in particular on the dimer vacancy line (DVL) and its interaction with Ge adatoms. We first show that calculated formation energies for these defects are highly dependent on the choice of chemical potential and that the latter must be chosen carefully. Characterizing the effect of the DVL on the deformation field, we also find that the DVL favors Ge segregation in the fourth layer close to the DVL. Using the activation-relaxation technique (ART nouveau) and QM/MM, we show that a complex diffusion path permits the substitution of the Ge atom in the fourth layer, with barriers compatible with mixing observed at intermediate temperature. We also show that the use of QM/MM results in much more signi cant corrections at the saddle points (up to 0.5 eV) that at minima, demonstrating its importance for describing kinetics correctly.},
doi = {10.1103/PhysRevB.90.155302},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 15,
volume = 90,
place = {United States},
year = {Mon Oct 06 00:00:00 EDT 2014},
month = {Mon Oct 06 00:00:00 EDT 2014}
}
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Works referenced in this record:
Diffusional Kinetics of SiGe Dimers on Si(100) Using Atom-Tracking Scanning Tunneling Microscopy
journal, October 2000
- Qin, X. R.; Swartzentruber, B. S.; Lagally, M. G.
- Physical Review Letters, Vol. 85, Issue 17
Tunable magnetic states in hexagonal boron nitride sheets
journal, September 2012
- Machado-Charry, Eduardo; Boulanger, Paul; Genovese, Luigi
- Applied Physics Letters, Vol. 101, Issue 13
Unique Dynamic Appearance of a Ge-Si Ad-dimer on Si(001)
journal, December 2000
- Lu, Zhong-Yi; Liu, Feng; Wang, Cai-Zhuang
- Physical Review Letters, Vol. 85, Issue 26
Energy landscape of small clusters of self-interstitial dumbbells in iron
journal, March 2011
- Marinica, M. -C.; Willaime, F.; Mousseau, N.
- Physical Review B, Vol. 83, Issue 9
Germanium diffusion mechanisms in silicon from first principles
journal, March 2007
- Caliste, Damien; Pochet, Pascal; Deutsch, Thierry
- Physical Review B, Vol. 75, Issue 12
Event-Based Relaxation of Continuous Disordered Systems
journal, November 1996
- Barkema, G. T.; Mousseau, Normand
- Physical Review Letters, Vol. 77, Issue 21
Reconstruction and intermixing in thin Ge layers on Si(001)
journal, August 2003
- Nurminen, L.; Tavazza, F.; Landau, D. P.
- Physical Review B, Vol. 68, Issue 8
First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces
journal, January 2003
- van de Walle, A.; Asta, M.; Voorhees, P. W.
- Physical Review B, Vol. 67, Issue 4
Daubechies wavelets as a basis set for density functional pseudopotential calculations
journal, July 2008
- Genovese, Luigi; Neelov, Alexey; Goedecker, Stefan
- The Journal of Chemical Physics, Vol. 129, Issue 1
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
journal, May 1976
- Warshel, A.; Levitt, M.
- Journal of Molecular Biology, Vol. 103, Issue 2
Diffusion of Ge below the Si(100) Surface: Theory and Experiment
journal, March 2000
- Uberuaga, Blas P.; Leskovar, Michael; Smith, Arthur P.
- Physical Review Letters, Vol. 84, Issue 11
Dimer-vacancy defects on the Si(001)-2×1 and the Ni-contaminated Si(001)-2× n surfaces
journal, December 1995
- Koo, Ja-Yong; Yi, Jae-Yel; Hwang, Chanyong
- Physical Review B, Vol. 52, Issue 24
Mixed SiGe ad-dimer on Si(001): diffusion triggers intermixing
journal, May 2002
- Lu, Zhong-Yi; Wang, C. Z.; Ho, K. M.
- Surface Science, Vol. 506, Issue 3
Dimer vacancies and dimer-vacancy complexes on the Si(100) surface
journal, April 1993
- Wang, Jing; Arias, T. A.; Joannopoulos, J. D.
- Physical Review B, Vol. 47, Issue 16
Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces
journal, March 2009
- Cancès, E.; Legoll, F.; Marinica, M. -C.
- The Journal of Chemical Physics, Vol. 130, Issue 11
Auger electron diffraction study of the initial stage of Ge heteroepitaxy on Si(001)
journal, December 1994
- Sasaki, M.; Abukawa, T.; Yeom, H. W.
- Applied Surface Science, Vol. 82-83
Si/Ge nanostructures
journal, December 2001
- Brunner, Karl
- Reports on Progress in Physics, Vol. 65, Issue 1
Optimized energy landscape exploration using the ab initio based activation-relaxation technique
journal, July 2011
- Machado-Charry, Eduardo; Béland, Laurent Karim; Caliste, Damien
- The Journal of Chemical Physics, Vol. 135, Issue 3
Large-scale ab initio study of the binding and diffusion of a Ge adatom on the Si(100) surface
journal, July 1994
- Milman, V.; Jesson, D. E.; Pennycook, S. J.
- Physical Review B, Vol. 50, Issue 4
Ge Diffusion at the Si(100) Surface
journal, March 2010
- Bussmann, E.; Swartzentruber, B. S.
- Physical Review Letters, Vol. 104, Issue 12
First stages of silicon oxidation with the activation relaxation technique
journal, August 2012
- Ganster, Patrick; Béland, Laurent Karim; Mousseau, Normand
- Physical Review B, Vol. 86, Issue 7
Critical layer thickness in Stranski–Krastanow growth of Ge on Si(001)
journal, August 2004
- Varga, K.; Wang, L. G.; Pantelides, S. T.
- Surface Science, Vol. 562, Issue 1-3
Strain effect on adatom binding and diffusion in homo- and heteroepitaxies of and on Surfaces
journal, October 2004
- Huang, L.; Liu, Feng; Gong, X. G.
- Physical Review B, Vol. 70, Issue 15
The Activation-Relaxation Technique: ART Nouveau and Kinetic ART
journal, January 2012
- Mousseau, Normand; Béland, Laurent Karim; Brommer, Peter
- Journal of Atomic, Molecular, and Optical Physics, Vol. 2012
Ab Initio study of the mixed dimer formation in Ge growth on Si(100)
journal, September 1999
- Ko, Young-Jo; Park, Kang-Ho; Ha, Jeong Sook
- Physical Review B, Vol. 60, Issue 11
Computer simulation of local order in condensed phases of silicon
journal, April 1985
- Stillinger, Frank H.; Weber, Thomas A.
- Physical Review B, Vol. 31, Issue 8
Advanced quantum dot configurations
journal, March 2009
- Kiravittaya, Suwit; Rastelli, Armando; Schmidt, Oliver G.
- Reports on Progress in Physics, Vol. 72, Issue 4
Atomic structure and composition of the reconstruction of the Ge wetting layer on Si(001) investigated by surface x-ray diffraction
journal, May 2011
- Zhou, T.; Renaud, G.; Revenant, C.
- Physical Review B, Vol. 83, Issue 19
Effect of Strain on Structure and Morphology of Ultrathin Ge Films on Si(001)
journal, June 1997
- Liu, Feng; Wu, Fang; Lagally, M. G.
- Chemical Reviews, Vol. 97, Issue 4
Tight binding studies of strained Ge/Si() growth
journal, March 2003
- Li, K.; Bowler, D. R.; Gillan, M. J.
- Surface Science, Vol. 526, Issue 3
Distribution of Thermally Activated Plastic Events in a Flowing Glass
journal, June 2009
- Rodney, David; Schuh, Christopher
- Physical Review Letters, Vol. 102, Issue 23
Charge-dependent migration pathways for the Ga vacancy in
journal, November 2006
- El-Mellouhi, Fedwa; Mousseau, Normand
- Physical Review B, Vol. 74, Issue 20
Comparative study of Si(001) surface structure and interatomic potentials in finite-temperature simulations
journal, January 2003
- Nurminen, L.; Tavazza, F.; Landau, D. P.
- Physical Review B, Vol. 67, Issue 3
Simulation of Ge/Si intermixing during heteroepitaxy
journal, May 2004
- Wagner, Richard J.; Gulari, Erdogan
- Physical Review B, Vol. 69, Issue 19
Strain-induced structure transformations on Si(111) and Ge(111) surfaces: A combined density-functional and scanning tunneling microscopy study
journal, June 2013
- Zhachuk, R.; Teys, S.; Coutinho, J.
- The Journal of Chemical Physics, Vol. 138, Issue 22
Finite-temperature phase diagram of vicinal Si(100) surfaces
journal, May 1990
- Alerhand, O. L.; Berker, A. Nihat; Joannopoulos, J. D.
- Physical Review Letters, Vol. 64, Issue 20
First principles study of Ge∕Si exchange mechanisms at the Si(001) surface
journal, May 2008
- Zipoli, F.; Cereda, S.; Ceriotti, M.
- Applied Physics Letters, Vol. 92, Issue 19
Structural Relaxation Made Simple
journal, October 2006
- Bitzek, Erik; Koskinen, Pekka; Gähler, Franz
- Physical Review Letters, Vol. 97, Issue 17
Mixed Ge-Si Dimer Growth at the Ge/Si(001)-( ) Surface
journal, September 1995
- Patthey, L.; Bullock, E. L.; Abukawa, T.
- Physical Review Letters, Vol. 75, Issue 13
A first principles study of sub-monolayer Ge on Si()
journal, September 2002
- Oviedo, J.; Bowler, D. R.; Gillan, M. J.
- Surface Science, Vol. 515, Issue 2-3
Direct Observation of Intermixing at Ge Si(001) Interfaces by High-Resolution Rutherford Backscattering Spectroscopy
journal, August 1999
- Nakajima, Kaoru; Konishi, Atsushi; Kimura, Kenji
- Physical Review Letters, Vol. 83, Issue 9
Surface energetics and structure of the Ge wetting layer on Si(100)
journal, November 2004
- Beck, M. J.; van de Walle, A.; Asta, M.
- Physical Review B, Vol. 70, Issue 20
Daubechies wavelets for high performance electronic structure calculations: The BigDFT project
journal, February 2011
- Genovese, Luigi; Videau, Brice; Ospici, Matthieu
- Comptes Rendus Mécanique, Vol. 339, Issue 2-3
Ordering of vacancies on Si(001)
journal, April 1997
- Zandvliet, H. J. W.
- Surface Science, Vol. 377-379
Exploring the energy landscape of proteins: A characterization of the activation-relaxation technique
journal, December 2002
- Wei, Guanghong; Mousseau, Normand; Derreumaux, Philippe
- The Journal of Chemical Physics, Vol. 117, Issue 24
Ab initio study of the diffusion mechanisms of gallium in a silicon matrix
journal, July 2008
- Levasseur-Smith, K.; Mousseau, N.
- The European Physical Journal B, Vol. 64, Issue 2
Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique
journal, December 2000
- Malek, Rachid; Mousseau, Normand
- Physical Review E, Vol. 62, Issue 6
Si/Ge exchange mechanisms at the Ge(105) surface
journal, March 2010
- Cereda, S.; Montalenti, F.
- Physical Review B, Vol. 81, Issue 12
Intermixing at Ge/Si interfaces studied by high-resolution RBS
journal, March 2000
- Nakajima, Kaoru; Konishi, Atsushi; Kimura, Kenji
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 161-163
Ge-Si intermixing at the Ge/Si(001) surface
journal, January 2000
- Cho, Jun-Hyung; Kang, Myung-Ho
- Physical Review B, Vol. 61, Issue 3
Role of Surface Reconstructions in (111) Silicon Fracture
journal, October 2010
- Fernandez-Torre, Delia; Albaret, Tristan; De Vita, Alessandro
- Physical Review Letters, Vol. 105, Issue 18
Numerical characterization of the Ga interstitial self-diffusion mechanisms in GaAs
journal, June 2008
- Levasseur-Smith, Kevin; Mousseau, Normand
- Journal of Applied Physics, Vol. 103, Issue 11
Comparative study of dimer-vacancies and dimer-vacancy lines on Si() and Ge()
journal, May 2004
- Ciobanu, Cristian V.; Tambe, Dhananjay T.; Shenoy, Vivek B.
- Surface Science, Vol. 556, Issue 2-3
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