Publicación:
Estudio de la interfaz grafeno/BN mediante DFT

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dc.contributor.advisorOrtega López, Césarspa
dc.contributor.advisorGonzález Hernández, Rafaelspa
dc.contributor.authorCasiano Jiménez, Gladys Rocío
dc.date.accessioned2022-11-16T20:34:27Z
dc.date.available2022-11-16T20:34:27Z
dc.date.issued2019-11-29
dc.description.abstractEn esta tesis de doctorado se realiza un estudio detallado de interface entre grafeno y la superficie (0001) del BN tanto en su estructura hexagonal (grupo #194) y su estructura wurtzita (grupo #186), basados en la teoría de la funcional de la densidad (DFT por sus siglas en inglés). Los cálculos se llevan acabo usando la teoría de la DFT. Los efectos de correlación e intercambio se tratan usando la aproximación gradiente generalizado (GGA)de Perdew-Burke- Ernzerhof (PBE). Los pseudopotenciales atómicos usados son ultrasuaves y una base de ondas planas. Todo se realiza usando el paquete Quantum ESPRESSO [2] . Los estudios realizados comprenden: - El estudio del material BN, grupo #194 (P63/mmc) en volumen; - Seguidamente se estudia el material BN, grupo #186 (P63mc) también en volumen; - En tercer lugar, se estudia el grafeno puro y limpio, usando capas separadas por vacío de 12 Å; - Posteriormente, se hace el estudio de la superficie limpia el BN; la superficie se modela usando un slab separando las terrazas con vacío de 12 Å. - Seguidamente, se estudia la adsorción de átomos o mejor también se la envían a él al correo:de C sobre la superficie del BN. Se halla la adsorción más favorable considerando los sitios especiales T1, T4 y H3. Una vez conocida la estructura de menor energía, se determina la densidad de estados (DOS)y la estructura de bandas de la superficie (0001)BN en ambos casos: sin y con adsorbato atómico. - Para finalizar se adsorbe grafeno sobre la superficie del BN, considerando un slabde cinco capas. Se realiza un breve cálculo acerca de las estructuras que presentan el menor mismatch entre las dos redes. Hallamos que las estructuras: 2x 2(0001) BNgr194 2x2 -grafeno y 2√3 x 2√3(0001)BNgf194/ √13x√13 -grafeno presentan mismatch de ∼2.8% y ∼1.2% respectivamente. La cantidad de átomos de cada estructura es de 72 y 220 respectivamente. Los estudios realizados, en cada caso consisten en el cálculo de las propiedades estructurales, electrónicas y si las hay, propiedades magnéticas de las interfaces de los sistemas grafeno y BN y grafeno/BN(0001) en volumen, en diferentes geometrías hexagonales, Para predecir teóricamente la reconstrucción Grafeno/BN, se establecen diferentes celdas superficiales tanto para BN como para el Grafeno que presenten el menor mismatch entre redes. Finalmente, se determinan las energías de adhesión y la densidad de estados de las interfaces Grafeno/BN bidimensional y Grafeno/BN en volumen.spa
dc.description.degreelevelDoctoradospa
dc.description.degreenameDoctor(a) en Ciencias Físicasspa
dc.description.modalityTrabajos de Investigación y/o Extensiónspa
dc.description.tableofcontentsResumen 1spa
dc.description.tableofcontents1. Introducción 3spa
dc.description.tableofcontents2. FUNDAMENTACIÓN TEÓRICA 7spa
dc.description.tableofcontents2.1 Métodos ab-initio . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7spa
dc.description.tableofcontents2.2 Teoría del Funcional de la Densidad DFT . . . . . . . . . . . . . . . . . . . . 8spa
dc.description.tableofcontents2.2.1 Teoremas de Hohenberg-Kohn . . . . . . . . . . . . . . . . . . . . . . 9spa
dc.description.tableofcontents2.2.2 Método de Kohn-Sham . . . . . . . . . . . . . . . . . . . . . . . . . . 10spa
dc.description.tableofcontents2.2.3 Aproximación de Densidad local LDA . . . . . . . . . . . . . . . . . . 12spa
dc.description.tableofcontents2.2.4 Aproximación Gradiente Generalizado (GGA) . . . . . . . . . . . . . . 13spa
dc.description.tableofcontents2.2.5 Conjunto de base de ondas planas y seudo-potenciales . . . . . . . . . 14spa
dc.description.tableofcontents2.2.6 Seudo potenciales que conservan la norma . . . . . . . . . . . . . . . . 15spa
dc.description.tableofcontents2.2.7 Seudopotenciales ultrasuaves . . . . . . . . . . . . . . . . . . . . . . . 16spa
dc.description.tableofcontents3. ESTADO DEL ARTE 17spa
dc.description.tableofcontents4. RESULTADOS I: NITRURO DE BORO EN VOLUMEN 21spa
dc.description.tableofcontents4.1 Estructura BN grupo #194 . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21spa
dc.description.tableofcontents4.2 Optimización de los parámetros estructurales . . . . . . . . . . . . . . . . . . 24spa
dc.description.tableofcontents4.2.1 Estado base y propiedades estructurales del h-BN, grupo #194 (P63/mmc) 25spa
dc.description.tableofcontents4.2.2 Propiedades electrónicas del h-BN, grupo #194 (P63/mmc) . . . . . . . 29spa
dc.description.tableofcontents4.3 BN en estructura wurtzita BN, grupo #186 (P63mc) . . . . . . . . . . . . . . . 36spa
dc.description.tableofcontents4.3.1 Posiciones atómicas en wurtzita . . . . . . . . . . . . . . . . . . . . . 38spa
dc.description.tableofcontents4.3.2 Valores ideales de parámetros wurtzita . . . . . . . . . . . . . . . . . . 38spa
dc.description.tableofcontents4.3.3 Primera Zona de Brillouin FBZ . . . . . . . . . . . . . . . . . . . . . . 38spa
dc.description.tableofcontents4.3.4 Optimización de parámetros estructurales . . . . . . . . . . . . . . . . 38spa
dc.description.tableofcontents4.3.4.1 Algoritmo de optimización de parámetros estructurales de la wurtzita . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40spa
dc.description.tableofcontents4.3.5 Parámetros estructurales de BN wurtzita grupo #186 . . . . . . . . . . 41spa
dc.description.tableofcontents4.3.5.1 Ecuación de estado y propiedades estructurales . . . . . . . . 41spa
dc.description.tableofcontents4.3.5.1.1 Longitudes de enlace: . . . . . . . . . . . . . . . . 43spa
dc.description.tableofcontents4.3.5.1.2 Comparación con otros autores: . . . . . . . . . . . 43spa
dc.description.tableofcontents4.3.6 Energías de cohesión (WEBN_coh) y de formación (WEformac BN_wurz) del BN, grupo #186 (P63mc) . . . . . . . . . . . . . . . . . . . . . . . . . 45spa
dc.description.tableofcontents4.3.6.1 Método para determinar la energía de cohesión . . . . . . . . 45spa
dc.description.tableofcontents4.3.6.1.1 Energía de un átomo de B en un cubo como función del lado: .. . 45spa
dc.description.tableofcontents4.3.6.1.2 Energía de una molécula de N2en un cubo como función del lado: 46spa
dc.description.tableofcontents4.3.6.1.3 Energía cohesión del BN, grupo #186 (P63mc): . . . 46spa
dc.description.tableofcontents4.3.6.1.4 Cuadro comparativo de las energías de cohesión y de formación del BN con otros resultados: . . . . 46spa
dc.description.tableofcontents4.3.6.1.5 Comparación de la energía de cohesión: . . . . . . . 47spa
dc.description.tableofcontents4.3.6.1.6 Comparaciones de la energía de formación: . . . . . 48spa
dc.description.tableofcontents4.3.7 Propiedades electrónicas de BN, grupo #186 (P63mc) . . . . . . . . . . 49spa
dc.description.tableofcontents4.3.7.1 Características generales de las bandas y DOS de BN, grupo #186 (P63mc) . . . . . . . . . . . . . . . . . . . . . . . 49spa
dc.description.tableofcontents4.3.7.2 Proyección de bandas y DOS sobre la base de orbitales atómicos 52spa
dc.description.tableofcontents4.3.7.3 Comparación de las bandas del BN gr. #194 y BN gr. #186. . 54spa
dc.description.tableofcontents5. Grafeno 57spa
dc.description.tableofcontents5.1 Optimización estructura del grafeno . . . . . . . . . . . . . . . . . . . . . . . 57spa
dc.description.tableofcontents5.2 Características estructurales . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58spa
dc.description.tableofcontents5.3 Energías de cohesión y de formación . . . . . . . . . . . . . . . . . . . . . . . 59spa
dc.description.tableofcontents5.4 Características electrónicas . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59spa
dc.description.tableofcontents6. Superficie (0001)-BN grupo hexagonal #194 65spa
dc.description.tableofcontents6.1 Superficie ideal: 1x1-BN(0001), gr. #194 . . . . . . . . . . . . . . . . . . . . . 65spa
dc.description.tableofcontents7. Adsorción, difusión e incorporación de C en (0001)BN. 69spa
dc.description.tableofcontents7.1 Superficie (0001)BN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69spa
dc.description.tableofcontents7.1.1 Modelo de Terrazas Periódicas . . . . . . . . . . . . . . . . . . . . . . 69spa
dc.description.tableofcontents7.2 Condiciones para la realización del cálculo . . . . . . . . . . . . . . . . . . . . 71spa
dc.description.tableofcontents7.3 Metodología . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72spa
dc.description.tableofcontents7.4 La superficie (0001)BN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73spa
dc.description.tableofcontents7.5 Energía de adsorción . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77spa
dc.description.tableofcontents7.6 Estabilidad relativa de la superficie . . . . . . . . . . . . . . . . . . . . . . . . 77spa
dc.description.tableofcontents8. Grafeno sobre (0001)-BN hexagonal 81spa
dc.description.tableofcontents8.1 Estructuras consideradas . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82spa
dc.description.tableofcontents8.2 Proposición de estructuras nuevas para la interface BN con grafeno . . 82spa
dc.description.tableofcontents8.3 Optimización de parámetros configuraciones para la estructura 2X2(0001)-BN gr#194 / 2X2 - grafeno . . . . . . . . . . . 85spa
dc.description.tableofcontents8.4 Configuración óptima de la estructura 2√3×2√3 (0001)-BN gr#194/√13x√13 – grafeno 86spa
dc.description.tableofcontents8.5 Características estructurales de celda 2X2(0001)-BN gr#194 / 2 X 2-grafeno: constante de red y deformaciones de las redes individuales BN y grafeno . . . . 87spa
dc.description.tableofcontents8.6 Características estructurales de celda 2X2(0001)-BN gr#194 / 2 X 2-grafeno: Longitudes de enlaces y separaciones de capas . . . . . . . . . . . .. . . 88spa
dc.description.tableofcontents8.7 Propiedades electrónicas de 2X2(0001)-BN gr#194 / 2 X 2-grafeno. . . . 89spa
dc.description.tableofcontents8.8 Propiedades electrónicas de 2√3×2√3 (0001)-BN gr#194/√13x√13 – grafeno 92spa
dc.description.tableofcontents9. Conclusiones 97spa
dc.description.tableofcontentsReferencias . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.urihttps://repositorio.unicordoba.edu.co/handle/ucordoba/6796
dc.language.isospaspa
dc.publisherUniversidad de Córdoba
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.publisher.placeMontería, Córdoba, Colombiaspa
dc.publisher.programDoctorado en Ciencias Físicasspa
dc.rightsCopyright Universidad de Córdoba, 2022spa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.rights.creativecommonsAtribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)spa
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/spa
dc.subject.keywordsGraphenespa
dc.subject.keywordsBoron Nitrideeng
dc.subject.keywordsDFTeng
dc.subject.keywordsInterfaceeng
dc.subject.proposalGrafenospa
dc.subject.proposalBN (Nitruro de Boro)spa
dc.subject.proposalDFTspa
dc.subject.proposalInterfazspa
dc.titleEstudio de la interfaz grafeno/BN mediante DFTspa
dc.typeTrabajo de grado - Doctoradospa
dc.type.coarhttp://purl.org/coar/resource_type/c_db06spa
dc.type.contentTextspa
dc.type.driverinfo:eu-repo/semantics/doctoralThesisspa
dc.type.redcolhttps://purl.org/redcol/resource_type/TDspa
dc.type.versioninfo:eu-repo/semantics/submittedVersionspa
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