Direct molecular dynamics simulation of Ge deposition on amorphous SiO2 at experimentally relevant conditions

Chuang, Claire Y.; Zepeda-Ruiz, Luis A.; Han, Sang M.; Sinno, Talid

doi:10.1016/j.susc.2015.04.029

Title: Direct molecular dynamics simulation of Ge deposition on amorphous SiO₂ at experimentally relevant conditions

Abstract

Molecular dynamics simulations were used to study Ge island nucleation and growth on amorphous SiO₂ substrates. This process is relevant in selective epitaxial growth of Ge on Si, for which SiO₂ is often used as a template mask. The islanding process was studied over a wide range of temperatures and fluxes, using a recently proposed empirical potential model for the Si–SiO₂–Ge system. The simulations provide an excellent quantitative picture of the Ge islanding and compare well with detailed experimental measurements. These quantitative comparisons were enabled by an analytical rate model as a bridge between simulations and experiments despite the fact that deposition fluxes accessible in simulations and experiments are necessarily different by many orders of magnitude. In particular, the simulations led to accurate predictions of the critical island size and the scaling of island density as a function of temperature. Lastly, the overall approach used here should be useful not just for future studies in this particular system, but also for molecular simulations of deposition in other materials.

Authors:

Chuang, Claire Y. ^[1]; Zepeda-Ruiz, Luis A. ^[2]; Han, Sang M. ^[3]; Sinno, Talid ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of New Mexico, Albuquerque, NM (United States)

Publication Date:: Mon Jun 01 00:00:00 EDT 2015

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1342000

Alternate Identifier(s):: OSTI ID: 1244741

Report Number(s):: LLNL-JRNL-694161
Journal ID: ISSN 0039-6028

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Surface Science

Additional Journal Information:: Journal Volume: 641; Journal Issue: C; Journal ID: ISSN 0039-6028

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; molecular dynamics; atomic deposition; amorphous SiO2; germanium; silicon

Citation Formats


                    Chuang, Claire Y., Zepeda-Ruiz, Luis A., Han, Sang M., and Sinno, Talid. Direct molecular dynamics simulation of Ge deposition on amorphous SiO2 at experimentally relevant conditions.  United States: N. p., 2015. 
Web.  doi:10.1016/j.susc.2015.04.029.

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                    Chuang, Claire Y., Zepeda-Ruiz, Luis A., Han, Sang M., & Sinno, Talid. Direct molecular dynamics simulation of Ge deposition on amorphous SiO2 at experimentally relevant conditions.  United States.  https://doi.org/10.1016/j.susc.2015.04.029

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                    Chuang, Claire Y., Zepeda-Ruiz, Luis A., Han, Sang M., and Sinno, Talid. Mon .  
"Direct molecular dynamics simulation of Ge deposition on amorphous SiO2 at experimentally relevant conditions".  United States.  https://doi.org/10.1016/j.susc.2015.04.029.  https://www.osti.gov/servlets/purl/1342000.

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@article{osti_1342000,

  title        = {Direct molecular dynamics simulation of Ge deposition on amorphous SiO2 at experimentally relevant conditions},

  author       = {Chuang, Claire Y. and Zepeda-Ruiz, Luis A. and Han, Sang M. and Sinno, Talid},

  abstractNote = {Molecular dynamics simulations were used to study Ge island nucleation and growth on amorphous SiO2 substrates. This process is relevant in selective epitaxial growth of Ge on Si, for which SiO2 is often used as a template mask. The islanding process was studied over a wide range of temperatures and fluxes, using a recently proposed empirical potential model for the Si–SiO2–Ge system. The simulations provide an excellent quantitative picture of the Ge islanding and compare well with detailed experimental measurements. These quantitative comparisons were enabled by an analytical rate model as a bridge between simulations and experiments despite the fact that deposition fluxes accessible in simulations and experiments are necessarily different by many orders of magnitude. In particular, the simulations led to accurate predictions of the critical island size and the scaling of island density as a function of temperature. Lastly, the overall approach used here should be useful not just for future studies in this particular system, but also for molecular simulations of deposition in other materials.},

  doi          = {10.1016/j.susc.2015.04.029},

  journal      = {Surface Science},

  number       = C,

  volume       = 641,

  place        = {United States},

  year         = {Mon Jun 01 00:00:00 EDT 2015},

  month        = {Mon Jun 01 00:00:00 EDT 2015}

}

Copy to clipboard

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Title: Direct molecular dynamics simulation of Ge deposition on amorphous SiO2 at experimentally relevant conditions

Abstract

Citation Formats

High performance, waveguide integrated Ge photodetectors journal, January 2007

High-performance Ge-on-Si photodetectors journal, July 2010

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Calculation of critical layer thickness versus lattice mismatch for Ge x Si 1− x /Si strained‐layer heterostructures journal, August 1985

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New approach to the high quality epitaxial growth of lattice‐mismatched materials journal, July 1986

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A new algorithm for Monte Carlo simulation of Ising spin systems journal, January 1975

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A lattice kinetic Monte Carlo study of void morphological evolution during silicon crystal growth journal, August 2007

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Dynamics of irreversible island growth during submonolayer epitaxy journal, September 1994

Erratum to “Submonolayer epitaxy without a critical nucleus” [Surface Science 329 (1995) L599] journal, September 1995

A kinetic Monte Carlo method for the atomic-scale simulation of chemical vapor deposition: Application to diamond journal, December 1997

A Monte Carlo simulation of submonolayer homoepitaxial growth on Ag(110) and Cu(110) journal, November 1998

Morphological evolution during epitaxial thin film growth: Formation of 2D islands and 3D mounds journal, April 2006

Kinetic Monte Carlo simulation of 3-D growth of NiTi alloy thin films journal, December 2014

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Closing the Gap between Experiment and Theory: Crystal Growth by Temperature Accelerated Dynamics journal, August 2001

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Rate equation approaches to thin film nucleation kinetics journal, March 1973

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Size distributions, scaling properties, and Bartelt-Evans singularities in irreversible growth with size-dependent capture coefficients journal, February 2014

Nucleation, adatom capture, and island size distributions: Unified scaling analysis for submonolayer deposition journal, May 2001

Capture-Zone Scaling in Island Nucleation: Universal Fluctuation Behavior journal, November 2007

Scaling and Exponent Equalities in Island Nucleation: Novel Results and Application to Organic Films journal, March 2014

Initial stages of Cu epitaxy on Ni(100): Postnucleation and a well-defined transition in critical island size journal, December 1996

High-resolution LEED profile analysis and diffusion barrier estimation for submonolayer homoepitaxy of Ag/Ag(100) journal, May 1998

Peculiar diffusion of C60 on In-adsorbed Si(111)√3×√3-Au surface journal, October 2013

Pentacene thin films on ferromagnetic oxide: Growth mechanism and spintronic devices journal, July 2014

Modeling solid-state chemistry: Interatomic potentials for multicomponent systems journal, March 1989

Interatomic potential for Si–O systems using Tersoff parameterization journal, April 2007

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Rapid estimation of elastic constants by molecular dynamics simulation under constant stress journal, April 2004

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

Growth of three-dimensional structures by atomic deposition on surfaces containing defects: simulations and theory journal, September 1998

Title: Direct molecular dynamics simulation of Ge deposition on amorphous SiO₂ at experimentally relevant conditions

High performance, waveguide integrated Ge photodetectors
journal, January 2007

High-performance Ge-on-Si photodetectors
journal, July 2010

Germanium MOSFET Devices: Advances in Materials Understanding, Process Development, and Electrical Performance
journal, May 2008

High-k/Ge MOSFETs for future nanoelectronics
journal, January 2008

Germanium and Silicon Nanocrystal Thin-Film Field-Effect Transistors from Solution
journal, July 2010

Mobility characterization of Ge-on-insulator metal-oxide-semiconductor field-effect transistors with striped Ge channels fabricated by lateral liquid-phase epitaxy
journal, October 2014

Development and characterization of high-efficiency Ga/sub 0.5/In/sub 0.5/P/GaAs/Ge dual- and triple-junction solar cells
journal, January 1999

Investigations of High-Performance GaAs Solar Cells Grown on Ge–Si<tex>$_1-xhbox Ge_ x$</tex>–Si Substrates
journal, June 2005

40% efficient metamorphic GaInP∕GaInAs∕Ge multijunction solar cells
journal, April 2007

Fabrication and analysis of multijunction solar cells with a quantum dot (In)GaAs junction: Fabrication and analysis of multijunction QD solar cells
journal, April 2013

Calculation of critical layer thickness versus lattice mismatch for Ge _x Si _{1− x} /Si strained‐layer heterostructures
journal, August 1985

Controlling threading dislocation densities in Ge on Si using graded SiGe layers and chemical-mechanical polishing
journal, April 1998

High-quality Ge epilayers on Si with low threading-dislocation densities
journal, November 1999

New approach to the high quality epitaxial growth of lattice‐mismatched materials
journal, July 1986

High quality Ge on Si by epitaxial necking
journal, June 2000

Selective growth of Ge on Si(100) through vias of SiO2 nanotemplate using solid source molecular beam epitaxy
journal, December 2003

Heteroepitaxy of high-quality Ge on Si by nanoscale Ge seeds grown through a thin layer of SiO2
journal, September 2004

Origin and removal of stacking faults in Ge islands nucleated on Si within nanoscale openings in SiO ₂
journal, October 2011

Energetics of Ge nucleation on SiO2 and implications for selective epitaxial growth
journal, August 2009

Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential
journal, March 2013

A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975

Theoretical foundations of dynamical Monte Carlo simulations
journal, July 1991

Lattice kinetic Monte Carlo simulations of defect evolution in crystals at elevated temperature
journal, March 2006

A lattice kinetic Monte Carlo study of void morphological evolution during silicon crystal growth
journal, August 2007

Coarse-grained lattice kinetic Monte Carlo simulation of systems of strongly interacting particles
journal, May 2008

Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory
journal, November 2013

Dynamics of irreversible island growth during submonolayer epitaxy
journal, September 1994

Erratum to “Submonolayer epitaxy without a critical nucleus” [Surface Science 329 (1995) L599]
journal, September 1995

A kinetic Monte Carlo method for the atomic-scale simulation of chemical vapor deposition: Application to diamond
journal, December 1997

A Monte Carlo simulation of submonolayer homoepitaxial growth on Ag(110) and Cu(110)
journal, November 1998

Morphological evolution during epitaxial thin film growth: Formation of 2D islands and 3D mounds
journal, April 2006

Kinetic Monte Carlo simulation of 3-D growth of NiTi alloy thin films
journal, December 2014

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001

Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications
journal, August 2012

Temperature-accelerated dynamics for simulation of infrequent events
journal, June 2000

Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
journal, May 1997

Closing the Gap between Experiment and Theory: Crystal Growth by Temperature Accelerated Dynamics
journal, August 2001

Theory of thin film condensation. Part b: Solution of the simplified condensation equation
journal, December 1968

Nucleation of Vapor Deposits
journal, November 1962

Nucleation kinetics in thin film growth
journal, July 1971

Rate equation approaches to thin film nucleation kinetics
journal, March 1973

Nucleation and growth of thin films
journal, April 1984

Nucleation on substrates from the vapour phase
journal, July 1970

Critical Cluster Size: Island Morphology and Size Distribution in Submonolayer Epitaxial Growth
journal, September 1995

Scaling functions for island-size distributions
journal, December 2000

Size distributions, scaling properties, and Bartelt-Evans singularities in irreversible growth with size-dependent capture coefficients
journal, February 2014

Nucleation, adatom capture, and island size distributions: Unified scaling analysis for submonolayer deposition
journal, May 2001

Capture-Zone Scaling in Island Nucleation: Universal Fluctuation Behavior
journal, November 2007

Scaling and Exponent Equalities in Island Nucleation: Novel Results and Application to Organic Films
journal, March 2014

Initial stages of Cu epitaxy on Ni(100): Postnucleation and a well-defined transition in critical island size
journal, December 1996

High-resolution LEED profile analysis and diffusion barrier estimation for submonolayer homoepitaxy of Ag/Ag(100)
journal, May 1998

Peculiar diffusion of C60 on In-adsorbed Si(111)√3×√3-Au surface
journal, October 2013

Pentacene thin films on ferromagnetic oxide: Growth mechanism and spintronic devices
journal, July 2014

Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
journal, March 1989

Interatomic potential for Si–O systems using Tersoff parameterization
journal, April 2007

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
journal, April 2004

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Growth of three-dimensional structures by atomic deposition on surfaces containing defects: simulations and theory
journal, September 1998