Publicación:
Un estudio computacional sobre defectos en la heterobicapa AlN⁄grafeno

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dc.audience
dc.contributor.advisorCasiano Jiménez, Gladyz Rocío
dc.contributor.authorCorzo Valderrama, Giovanny
dc.contributor.juryOrtega Lopez, César
dc.contributor.juryAlcalá Varilla, Luis Arturo
dc.date.accessioned2025-02-06T12:09:11Z
dc.date.available2025-02-06T12:09:11Z
dc.date.issued2025-02-05
dc.description.abstractEn esta investigación, se estudian los energéticos de la heterobicapa (4x4)AlN/(5x5)grafeno, con y sin defectos. La heterobicapa (4x4) AlN/(5x5) grafeno se modela, usando el esquema del slab periódico: una monocapa de (4x4) AlN, se acopla a una monocapa de (5×5)grafeno, las cuales presentan un mismatch inferior al 1%. La monocapa (5×5) grafeno, solo se considera como el sustrato para la monocapa de (4x4) AlN hexagonal planar. Para incluir la periodicidad en el sistema heterobicapa, el slab contiene una región vacía lo suficientemente grande (≈20 Å) de modo que no se den interacciones entre el sistema heterobicapa y su imagen. Aquí, se prueban cuatro (4) stacking diferentes AA, AA', A^' B y A'B' de los cuales se escogen las configuraciones: AA y AA’, puesto que estos stacking poseen las energías de enlace más favorables, y corresponden a un átomo de nitrógeno o un átomo de aluminio justo en el centro de un hexágono de grafeno, respectivamente. Así mismo, hasta donde se conoce, las configuraciones AA y AA’ no se han reportado en la literatura científica. Se encuentra que los valores obtenidos para la energía de enlace, energías de formación, trabajo de adhesión , para las configuraciones AA y AA’ libres de defectos, son -19.13 , -16.69 , 19.13 y -46.42 meV/Å^2 , y -20.42 , -16.77 , 16.77 respectivamente. Asimismo, los valores obtenidos, para las configuraciones AA y AA’ con vacancia de aluminio, son -18.94 , -16.84 , 16.84 y -46.30 meV/Å^2 , y -19.54 , -17.40 , 17.40 respectivamente. Finalmente, los valores obtenidos para las configuraciones AA y AA’ con vacancia de Nitrógeno, son -25.40 , -27.49 , 27.49 y -56.95 meV/Å^2 , y -26.99 , -28.87 , 28.87 respectivamente.spa
dc.description.degreelevelPregrado
dc.description.degreenameFísico(a)
dc.description.modalityArtículo
dc.description.tableofcontents1. Introducción
dc.description.tableofcontents2. Marco teórico
dc.description.tableofcontents2.1 El problema de la estructura de la materia
dc.description.tableofcontents2.2 Aproximación adiabática (Born-Oppenheimer)
dc.description.tableofcontents2.3 Enfoques químicos
dc.description.tableofcontents2. 4 Teoría Funcional de la Densidad (DFT)
dc.description.tableofcontents2.5 Aproximación densidad local (LDA)
dc.description.tableofcontents2.6 Aproximación gradiente generalizado (GGA)
dc.description.tableofcontents2.7 La aproximación del pseudopotencial
dc.description.tableofcontents2.7.1 Pseudopotenciales que conservan la norma
dc.description.tableofcontents2.7.2 Pseudopotenciales ultrasuaves
dc.description.tableofcontents2.8 Conjuntos base
dc.description.tableofcontents2.8.1. Conjuntos de Base de Ondas Planas (Plane-Wave Basis Sets)
dc.description.tableofcontents2.8.2. Conjuntos de Base de Funciones de Bloch
dc.description.tableofcontents2.8.3. Conjuntos de Base de Funciones Gaussianas
dc.description.tableofcontents2.8.4. Conjuntos de Base de Funciones Atómicas
dc.description.tableofcontents2.9 Dispersión
dc.description.tableofcontents2.9.1 Corrección D2/D3 de Grimme
dc.description.tableofcontents2.10 Carga Bader
dc.description.tableofcontents3. Detalles computacionales
dc.description.tableofcontents4. Resultados y análisis
dc.description.tableofcontents4.1 Construcción de la heterobicapa/Apilamientos (stacking) o configuraciones/Propiedades estructurales de las configuraciones escogidas.
dc.description.tableofcontents4.2 Energéticos en la heterobicapa (4x4) AlN/(5x5) grafeno, con y sin defectos
dc.description.tableofcontents4.3 Energía de Formación
dc.description.tableofcontents4.4 Energía de Enlace
dc.description.tableofcontents4.5 Trabajo de Adhesión
dc.description.tableofcontents5. Conclusiones
dc.description.tableofcontents6. Referencias
dc.format.mimetypeapplication/pdf
dc.identifier.instnameUniversidad de Córdoba
dc.identifier.reponameRepositorio Institucional Unicórdoba
dc.identifier.repourlhttps://repositorio.unicordoba.edu.co
dc.identifier.urihttps://repositorio.unicordoba.edu.co/handle/ucordoba/9020
dc.language.isospa
dc.publisherUniversidad de Córdoba
dc.publisher.facultyFacultad de Ciencias Básicas
dc.publisher.placeMontería, Córdoba, Colombia
dc.publisher.programFísica
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dc.rightsCopyright Universidad de Córdoba, 2025
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.rights.coarhttp://purl.org/coar/access_right/c_abf2
dc.rights.licenseAtribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.keywordsHeterobilayer
dc.subject.keywordsAlN (Aluminum Nitride)
dc.subject.keywordsStructural defects
dc.subject.keywordsbinding energy
dc.subject.keywordsFormation energy
dc.subject.keywordsAdhesion work
dc.subject.keywordsStacking
dc.subject.keywordsSingle vacancies
dc.subject.keywordsVan der Waals interactions
dc.subject.keywordsPseudopotentials
dc.subject.keywordsGrimme Correction
dc.subject.proposalHeterobicapa
dc.subject.proposalAlN (Nitruro de Aluminio)
dc.subject.proposalDefectos estructurales
dc.subject.proposalEnergía de enlace
dc.subject.proposalEnergía de formación
dc.subject.proposalTrabajo de adhesión
dc.subject.proposalStacking
dc.subject.proposalMonovacancias
dc.subject.proposalInteracciones Van der Waals
dc.subject.proposalQuantum Espresso
dc.subject.proposalPseudopotenciales
dc.subject.proposalCorrección de Grimme
dc.titleUn estudio computacional sobre defectos en la heterobicapa AlN⁄grafeno
dc.typeTrabajo de grado - Pregrado
dc.type.coarhttp://purl.org/coar/resource_type/c_7a1f
dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.contentText
dc.type.driverinfo:eu-repo/semantics/bachelorThesis
dc.type.versioninfo:eu-repo/semantics/acceptedVersion
dspace.entity.typePublication
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