Publicación: Propiedades estructurales, energéticas y electrónicas de nuevas monocapas hexagonales de TiO2: un estudio ab initio
dc.contributor.advisor | Ortega López, Cesar | |
dc.contributor.advisor | Casiano Jimenez, Gladys Rocio | |
dc.contributor.author | Arteaga Calderón, Mario Luis | |
dc.contributor.jury | Murillo García, Jean Fred | |
dc.contributor.jury | Espriella Vélez, Nicolas Antonio de la | |
dc.date.accessioned | 2024-02-01T14:00:21Z | |
dc.date.available | 2024-02-01T14:00:21Z | |
dc.date.issued | 2024-02-01 | |
dc.description.abstract | En el presente trabajo se realizó el estudio de las propiedades estructurales, termodinámicas y electrónicas del dióxido de titanio en fase hexagonal y trigonal prístinas en volumen y monocapa, utilizando la Teoría del Funcional de la Densidad (DFT) en la aproximación de GGA-PBE junto a pseudopotenciales atómicos, una base de ondas planas y correcciones de dispersión D2 y D3 para dar cuenta de las interacciones de Van der Waals. Las monocapas se modelan utilizando el esquema de slab periódico. Una vez se optimizan los parámetros estructurales en cada fase, se determinan las propiedades estructurales, termodinámicas, electrónicas y magnéticas en cada fase en el volumen y monocapa. Los sistemas en volumen y monocapa muestran estabilidad energética y termodinámica por lo que su formación en el laboratorio teóricamente resulta posible. Se encontraron valores de energía de enlace intercapas de 18.384 meV/Å^2 y 12.519 meV/Å^2 y exfoliación de 18.500 meV/Å^2 y 12.519 meV/Å^2 para la fase hexagonal y trigonal, respectivamente. Las características electrónicas indican que el dióxido de titanio en fase hexagonal (H-TiO2) y trigonal (T-TiO2) es semiconductor de bandgap indirecto. En volumen, la fase hexagonal presenta un bandgap indirecto de 0.523 eV y la fase trigonal un bandgap indirecto de 2.487 eV. Las monocapas presentan un bandgap indirecto de 1.220 eV para la fase hexagonal y un bandgap indirecto de 2.660 eV para la fase trigonal, se observó que el bandgap de los sistemas variaba al disminuir la dimensionalidad. | spa |
dc.description.degreelevel | Pregrado | |
dc.description.degreename | Físico(a) | |
dc.description.modality | Trabajos de Investigación y/o Extensión | |
dc.description.tableofcontents | Introducción .............................................................................. 4 | spa |
dc.description.tableofcontents | Marco Teórico ........................................................................... 6 | spa |
dc.description.tableofcontents | El problema de muchos cuerpos ........................................................................... 6 | spa |
dc.description.tableofcontents | Conjunto base de ondas planas........................................................................... 9 | spa |
dc.description.tableofcontents | Conclusiones........................................................................... 42 | spa |
dc.description.tableofcontents | Bibliografías........................................................................... 44 | spa |
dc.description.tableofcontents | Anexos........................................................................... 47 | spa |
dc.description.tableofcontents | Teoría Funcional de la Densidad (DFT)........................................................................... 7 | spa |
dc.description.tableofcontents | Pseudopotenciales........................................................................... 10 | spa |
dc.description.tableofcontents | Dispersión........................................................................... 11 | spa |
dc.description.tableofcontents | Esquema auto-consistente........................................................................... 13 | spa |
dc.description.tableofcontents | Método y detalles computacionales ................................................ 15 | spa |
dc.description.tableofcontents | Resultados y análisis........................................................................... 16 | spa |
dc.description.tableofcontents | H-TiO2 y T-TiO2 en volumen........................................................................... 16 | spa |
dc.description.tableofcontents | Parámetros estructurales y estabilidad del sistema H-TiO2 y T-TiO2 en volumen........................................................................... 20 | spa |
dc.description.tableofcontents | Propiedades electrónicas del sistema H-TiO2 y T-TiO2 en volumen............... 24 | spa |
dc.description.tableofcontents | Distribución de carga........................................................................... 29 | spa |
dc.description.tableofcontents | Monocapas de H-TiO2 y T-TiO2........................................................................... 30 | spa |
dc.description.tableofcontents | Parámetros estructurales y estabilidad de las monocapas H-TiO2 y T-TiO2.... 33 | spa |
dc.description.tableofcontents | Propiedades electrónicas de las monocapas H-TiO2 y T-TiO2................ 38 | spa |
dc.description.tableofcontents | Distribución de carga........................................................................... 41 | spa |
dc.description.tableofcontents | Optimización de parámetros de control y estructurales en volumen........... 47 | spa |
dc.description.tableofcontents | Optimización de parámetros estructurales y de control en las monocapas.............49 | spa |
dc.description.tableofcontents | Esquema de slab de superficie para la exfoliación............... 51 | spa |
dc.description.tableofcontents | Ecuaciones para energía de exfoliación........................ 52 | spa |
dc.description.tableofcontents | Descripción electrónica en el volumen y monocapas.................................. 52 | spa |
dc.format.mimetype | application/pdf | |
dc.identifier.instname | Univeridad de Córdoba | |
dc.identifier.repourl | https://repositorio.unicordoba.edu.co | |
dc.identifier.uri | https://repositorio.unicordoba.edu.co/handle/ucordoba/8176 | |
dc.language.iso | spa | |
dc.publisher | Universidad de Córdoba | |
dc.publisher.faculty | Facultad de Ciencias Básicas | |
dc.publisher.place | Montería, Córdoba, Colombia | |
dc.publisher.program | Física | |
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dc.rights | Copyright Universidad de Córdoba, 2024 | |
dc.rights.accessrights | info:eu-repo/semantics/openAccess | |
dc.rights.coar | http://purl.org/coar/access_right/c_abf2 | |
dc.rights.license | Atribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0) | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.subject.keywords | Monolayer | eng |
dc.subject.keywords | Energetics | eng |
dc.subject.keywords | Exfoliation | eng |
dc.subject.keywords | Hexagonal | eng |
dc.subject.keywords | DFT | eng |
dc.subject.keywords | Titanium dioxide | eng |
dc.subject.keywords | TiO2 | eng |
dc.subject.keywords | Bandgap | eng |
dc.subject.proposal | Monocapas | spa |
dc.subject.proposal | Dioxido de Titanio | spa |
dc.subject.proposal | TiO2 | spa |
dc.subject.proposal | Hexagonal | spa |
dc.subject.proposal | DFT | spa |
dc.subject.proposal | Energéticos | spa |
dc.subject.proposal | Exfoliación | spa |
dc.subject.proposal | Bandgap | spa |
dc.title | Propiedades estructurales, energéticas y electrónicas de nuevas monocapas hexagonales de TiO2: un estudio ab initio | spa |
dc.type | Trabajo de grado - Pregrado | |
dc.type.coar | http://purl.org/coar/resource_type/c_7a1f | |
dc.type.coarversion | http://purl.org/coar/version/c_ab4af688f83e57aa | |
dc.type.content | Text | |
dc.type.driver | info:eu-repo/semantics/bachelorThesis | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | |
dspace.entity.type | Publication |
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