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Energéticos y propiedades electrónicas del sulfuro de galio 3D y 2D hexagonal, un estudio de primeros principios

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dc.contributor.advisorOrtega Lopez, Cesar
dc.contributor.advisorCasiano Jimenez, Gladys Rocio
dc.contributor.authorMeléndez Martínez, Raúl Francisco
dc.contributor.editorEspitia Rico, Miguel
dc.contributor.juryAlcalá Varilla, Luis
dc.contributor.juryEspriella Vélez, Nicolás De la
dc.date.accessioned2024-01-30T23:18:15Z
dc.date.available2024-01-30T23:18:15Z
dc.date.issued2024-01-30
dc.description.abstractEn este trabajo, se hace un estudio de las propiedades estructurales (constante de red, longitud de enlace, etc.) y electrónicas (densidad de estados (DOS), bandas y carga Bader) del sulfuro de galio (GaS) en su fase hexagonal (β-GaS), tanto en volumen como en la monocapa. Los cálculos se realizan utilizando la teoría del funcional de la densidad (DFT: del inglés Density Functional Theory) dentro de la aproximación del gradiente generalizado (GGA: del inglés Generalized Gradient Approximation) parametrizada por Perdew-Burke-Ernzerhof (PBE), junto con pseudopotenciales atómicos y una base de ondas planas implementada en el paquete QuantumESPRESSO. Para dar cuenta de las interacciones débiles de Van der Waals, se usan las correcciones de Grimme D2 y D3 (o GGA + D2 y GGA + D3)spa
dc.description.abstractIn this work, a study is carried out on the structural properties (lattice constant, bond length, etc.) and electronic properties (density of states (DOS), bands, and Bader charge) of gallium sulfide (GaS) in its hexagonal phase (β-GaS), both in bulk and monolayer. The calculations are performed using Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE), along with atomic pseudopotentials and a plane-wave basis set implemented in the QuantumESPRESSO package. To account for weak Van der Waals interactions, Grimme D2 and D3 corrections (or GGA+D2 and GGA+D3) are employed.eng
dc.description.degreelevelPregrado
dc.description.degreenameFísico(a)
dc.description.modalityTrabajos de Investigación y/o Extensión
dc.description.notesEste trabajo se realizo usando el paquete computacional Quantum Espresso con los programas auxiliares de Xcrysden y Bader en los computadores proporcionados por el grupo GAMASCO.spa
dc.description.tableofcontentsIntroducción………………………………………………………………………… 4spa
dc.description.tableofcontentsMarco Teórico………………………………………………………………………. 5spa
dc.description.tableofcontentsEl problema de la estructura de la materia……………………..…………………….. 5spa
dc.description.tableofcontentsAproximación adiabática (Born-Oppenheimer) ……………….……………………. 6spa
dc.description.tableofcontentsEnfoques químicos……………………………………………..……………………. 6spa
dc.description.tableofcontentsTeoría del funcional de la densidad (DFT)………………………………………….. 7spa
dc.description.tableofcontentsAproximación densidad local (LDA)………………………....….…… ……………. 10spa
dc.description.tableofcontentsAproximación gradiente generalizado (GGA)……………………………………… 11spa
dc.description.tableofcontentsAproximación al pseudopotencial…………………………....………...……………. 12spa
dc.description.tableofcontentsConjuntos bases………………………………………………………..…………….. 13spa
dc.description.tableofcontentsDispersión………………………………………………….....………...……………. 15spa
dc.description.tableofcontentsCarga Bader………………………………………………...………….……………. 17spa
dc.description.tableofcontentsDetalles Computacionales y Condiciones de Cálculo………...…………………… 19spa
dc.description.tableofcontentsResultados y Análisis…………………………………………..…………………… 20spa
dc.description.tableofcontentsβ-GaS en volumen…………………………………………..………………………. 20spa
dc.description.tableofcontentsEstabilidad del sistema y parámetros estructurales…......……………………………. 21spa
dc.description.tableofcontentsPropiedades electrónicas del β-GaS en volumen……….……………………………. 24spa
dc.description.tableofcontentsβ-GaS en monocapa………………………………………..………………………... 27spa
dc.description.tableofcontentsEstabilidad del sistema y parámetros estructurales...…...……………………………. 28spa
dc.description.tableofcontentsPropiedades electrónicas del β-GaS en monocapa……..…………………………….. 32spa
dc.description.tableofcontentsConclusiones…………………………………………………..……………………... 35spa
dc.description.tableofcontentsReferencias…………………………………………………………………………... 36spa
dc.format.mimetypeapplication/pdf
dc.identifier.instnameUniveridad de Córdoba
dc.identifier.reponamehttps://repositorio.unicordoba.edu.co
dc.identifier.repourlhttps://repositorio.unicordoba.edu.co
dc.identifier.urihttps://repositorio.unicordoba.edu.co/handle/ucordoba/8156
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, 2024spa
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.sourcehttps://repositorio.unicordoba.edu.co
dc.subject.keywordsTwo-dimensional systemseng
dc.subject.keywordsHexagonal,eng
dc.subject.keywordsMonolayereng
dc.subject.keywordsDFTeng
dc.subject.keywordsAb initioeng
dc.subject.keywordsGallium sulfideeng
dc.subject.keywordsGaSeng
dc.subject.proposalSistemas bidimensionalesspa
dc.subject.proposalHexagonalspa
dc.subject.proposalMonocapaspa
dc.subject.proposalDFTspa
dc.subject.proposalPrimeros principiosspa
dc.subject.proposalSulfuro de galiospa
dc.subject.proposalGaSspa
dc.titleEnergéticos y propiedades electrónicas del sulfuro de galio 3D y 2D hexagonal, un estudio de primeros principiosspa
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
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