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dc.creatorBudagosky Marcilla, Jorge Alejandroes
dc.creatorGarcía-Cristóbal, Albertoes
dc.date.accessioned2022-12-16T11:21:15Z
dc.date.available2022-12-16T11:21:15Z
dc.date.issued2022-09
dc.identifier.citationBudagosky Marcilla, J.A. y García-Cristóbal, A. (2022). Multiscale Kinetic Monte Carlo Simulation of Self-Organized Growth of GaN/AlN Quantum Dots. Nanomaterials, 12 (17), 3052. https://doi.org/10.3390/nano12173052.
dc.identifier.issn2079-4991es
dc.identifier.urihttps://hdl.handle.net/11441/140568
dc.description.abstractA three-dimensional kinetic Monte Carlo methodology is developed to study the strained epitaxial growth of wurtzite GaN/AlN quantum dots. It describes the kinetics of effective GaN adatoms on an hexagonal lattice. The elastic strain energy is evaluated by a purposely devised procedure: first, we take advantage of the fact that the deformation in a lattice-mismatched heterostructure is equivalent to that obtained by assuming that one of the regions of the system is subjected to a properly chosen uniform stress (Eshelby inclusion concept), and then the strain is obtained by applying the Green’s function method. The standard Monte Carlo method has been modified to implement a multiscale algorithm that allows the isolated adatoms to perform long diffusion jumps. With these state-of-the art modifications, it is possible to perform efficiently simulations over large areas and long elapsed times. We have taylored the model to the conditions of molecular beam epitaxy under N-rich conditions. The corresponding simulations reproduce the different stages of the Stranski–Krastanov transition, showing quantitative agreement with the experimental findings concerning the critical deposition, and island size and density. The influence of growth parameters, such as the relative fluxes of Ga and N and the substrate temperature, is also studied and found to be consistent with the experimental observations. In addition, the growth of stacked layers of quantum dots is also simulated and the conditions for their vertical alignment and homogenization are illustrated. In summary, the developed methodology allows one to reproduce the main features of the self-organized quantum dot growth and to understand the microscopic mechanisms at play.es
dc.formatapplication/pdfes
dc.format.extent21 p.es
dc.language.isoenges
dc.publisherMDPIes
dc.relation.ispartofNanomaterials, 12 (17), 3052.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectKinetic Monte Carloes
dc.subjectHeteroepitaxyes
dc.subjectStranski-Krastanov growth modees
dc.subjectStrain relaxationes
dc.subjectIII-N semiconductorses
dc.subjectGallium nitridees
dc.subjectNucleationes
dc.subjectSelf-organized quantum dotses
dc.titleMultiscale Kinetic Monte Carlo Simulation of Self-Organized Growth of GaN/AlN Quantum Dotses
dc.typeinfo:eu-repo/semantics/articlees
dcterms.identifierhttps://ror.org/03yxnpp24
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Física Aplicada Ies
dc.relation.publisherversionhttps://www.mdpi.com/2079-4991/12/17/3052es
dc.identifier.doi10.3390/nano12173052es
dc.journaltitleNanomaterialses
dc.publication.volumen12es
dc.publication.issue17es
dc.publication.initialPage3052es

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Attribution-NonCommercial-NoDerivatives 4.0 Internacional
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