Computer simulation studies of the growth of strained layers by molecular-beam epitaxy

Faux, David A.; Gaynor, G.; Carson, C. L.; Hall, Carol K.; Bernholc, J.

doi:10.1103/physrevb.42.2914

Cited by 33 publications

(5 citation statements)

References 24 publications

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“…In contrast to similar off-lattice algorithms suggested before-for example, by Faux et al [3,4], Plotz et al [5] or Schindler [6]-we are * Corresponding author.…”

Section: Introductionmentioning

confidence: 77%

A Kinetic Monte Carlo method for the simulation of heteroepitaxial growth

Much

Ahr

Biehl

et al. 2002

Computer Physics Communications

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Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. AbstractWe introduce a simulation algorithm which allows the off-lattice simulation of various phenomena observed in heteroepitaxial growth (see e.g. [Politi et al., Phys. Rep. 324 (2000) 271-404]) like a critical layer thickness for the appearance of misfit dislocations, or self-assembled island formation in 1 + 1 dimensions. The only parameters of the model are deposition flux, simulation temperature and an interaction potential between the particles of the system. 

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“…In contrast to similar off-lattice algorithms suggested before-for example, by Faux et al [3,4], Plotz et al [5] or Schindler [6]-we are * Corresponding author.…”

Section: Introductionmentioning

confidence: 77%

A Kinetic Monte Carlo method for the simulation of heteroepitaxial growth

Much

Ahr

Biehl

et al. 2002

Computer Physics Communications

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“…Lattice-based simulations [177] are appropriate for coherent (i.e. dislocation-free) morphologies, but the continuous atomic positions in off-lattice models [214,215] allow deviations from a perfect lattice structure that are dictated by an interatomic potential, including the possibility of dislocation formation. KMC simulations of off-lattice models, where transition rates are calculated directly from an interatomic potential, provide a temporal coarse-graining approximation to a full molecular dynamics simulation, which would be impractical for the typical time scales of quantum dot formation, even with modern acceleration strategies [86].…”

Section: Off-lattice Kinetic Monte Carlo Simulations Of Stranski-kras...mentioning

confidence: 99%

Multiscale modelling of nanostructures

Vvedensky¹

2004

J. Phys.: Condens. Matter

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Most materials phenomena are manifestations of processes that are operative over a vast range of length and time scales. A complete understanding of the behaviour of materials thereby requires theoretical and computational tools that span the atomic-scale detail of first-principles methods and the more coarsegrained description provided by continuum equations. Recent efforts have focused on combining traditional methodologies-density functional theory, molecular dynamics, Monte Carlo methods and continuum descriptionswithin a unified multiscale framework. This review covers the techniques that have been developed to model various aspects of materials behaviour with the ultimate aim of systematically coupling the atomistic to the continuum descriptions. The approaches described typically have been motivated by particular applications but can often be applied in wider contexts. The selfassembly of quantum dot ensembles will be used as a case study for the issues that arise and the methods used for all nanostructures. Although quantum dots can be obtained with all the standard growth methods and for a variety of material systems, their appearance is a quite selective process, involving the competition between equilibrium and kinetic effects, and the interplay between atomistic and long-range interactions. Most theoretical models have addressed particular aspects of the ordering kinetics of quantum dot ensembles, with far fewer attempts at a comprehensive synthesis of this inherently multiscale phenomenon. We conclude with an assessment of the current status of multiscale modelling strategies and highlight the main outstanding issues. Contents

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“…Even in this fairly limited framework we observe complex phenomena which can be compared with experiments and yield qualitative insights into heteroepitaxial growth. Following previous studies [3][4][5][6], we choose a pair potential to model the interactions between substrate and adsorbate particles and we apply an off-lattice algorithm to the simulation of the growth of heteroepitaxial layers in 1+1 dimensions.…”

mentioning

confidence: 99%

Formation and consequences of misfit dislocations in heteroepitaxial growth

Walther

Biehl²,

Kinzel

2007

Phys. Status Solidi (c)

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We investigate the formation of misfit dislocations in strained heteroepitaxial crystal growth and their influence on the structure of the growing layers. We use Kinetic Monte Carlo simulations for an off-lattice model in 1+1 dimensions with Lennard-Jones interactions. Two different types of the formation of dislocations are found, depending on the sign and the magnitude of the misfit. Misfit dislocations affect the lateral and the vertical lattice spacing in heteroepitaxial growth. In addition, we observe a correlation between the lateral position of buried dislocations and grown mounds, depending on the sign of the misfit.1 Introduction Due to its high technological relevance, epitaxial growth of semiconductor interfaces has become a field of intensive study in the past years. From a theoretical point of view, epitaxial growth is an example of cooperative behavior far from thermal equilibrium which is still an active field of research. Epitaxial layers of atoms and molecules can be realized by molecular beam epitaxy which allows to design high quality semiconductor structures on an atomic scale. In the case of heteroepitaxy, substrate and adsorbate consist of different materials and may differ in their lattice constants. This leads to interesting structures of the growing atomic layers. The first few adsorbate layers can grow pseudomorphically, i.e. coherently with the crystal structure of the substrate. But due to strain the elastic energy of the system rises with increasing adsorbate film thickness. At a critical layer thickness the strain is released by forming misfit dislocations.In this work the detailed mechanisms of the formation of dislocations are investigated with means of Kinetic Monte Carlo Simulations [1][2][3]. It is obvious that dislocations cannot be modelled properly with predefined lattice structures, hence we use an off-lattice model. Since we are interested in the general phenomenon of epitaxial growth competing with strain and dislocations, we use Lennard-Jones interactions. As a starting point, we investigate (1+1)-dimensional models with classical pair-interactions and lateral extensions of a few hundred lattice spacings. Even in this fairly limited framework we observe complex phenomena which can be compared with experiments and yield qualitative insights into heteroepitaxial growth. Following previous studies [3-6], we choose a pair potential to model the interactions between substrate and adsorbate particles and we apply an off-lattice algorithm to the simulation of the growth of heteroepitaxial layers in 1+1 dimensions.We have investigated the formation of dislocations as well as their influence on the vertical and the lateral lattice spacings. In addition, we found that buried dislocations have a pronounced influence on the surface structure of the subsequent growth.

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Computer simulation studies of the growth of strained layers by molecular-beam epitaxy

Cited by 33 publications

References 24 publications

A Kinetic Monte Carlo method for the simulation of heteroepitaxial growth

A Kinetic Monte Carlo method for the simulation of heteroepitaxial growth

Multiscale modelling of nanostructures

Formation and consequences of misfit dislocations in heteroepitaxial growth

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