Structural, electronic and mechanical properties of two-dimensional silica SiO2

Detalhes bibliográficos
Autor(a) principal: Nestor Javier Fajardo Reina
Data de Publicação: 2023
Tipo de documento: Tese
Idioma: eng
Título da fonte: Repositório Institucional da UFMG
Texto Completo: http://hdl.handle.net/1843/55266
https://orcid.org/0000-0002-4165-9659
Resumo: CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
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spelling Ricardo Wagner Nuneshttp://lattes.cnpq.br/6217898418202518Bernardo Ruegger Almeida NevesEdmar Avellar SoaresPedro Paulo de Mello VenezuelaRodrigo Barbosa Capazhttp://lattes.cnpq.br/0629620232548164Nestor Javier Fajardo Reina2023-06-23T16:06:58Z2023-06-23T16:06:58Z2023-02-28http://hdl.handle.net/1843/55266https://orcid.org/0000-0002-4165-9659CNPq - Conselho Nacional de Desenvolvimento Científico e TecnológicoStructural, electronic and mechanical properties of pristine 2D-SiO 2 bilayer, considering neutral native defects, and substitutional impurities: Al, B and P, and also some topological defects, have been addressed, by employing the Kohn-Sham DFT approach as implemented in SIESTA and VASP softwares. We identify a marked tendency for the appearance of strongly spatially localized defect states in the energy gap and resonances in the valence and conduction bands, with some independence of being shallow or deep within the band gap. This highly located states are consequence of quantum confinement and enhanced Coulombic effects in this 2D system. The 2D-SiO 2 lattice responds locally to the induced deformation in the studied point defects, and we propose low energy structural excitations: scissor and rotation modes as responsible. We believe these soft modes are in deep relation with the mechanical response of 2D-SiO 2 . Oxygen vacancies and single interstitials are found to be amphoteric trapping centers in 2D-SiO 2 . The aluminium impurity induces spin separation, showing a different degree of localization of each spin channel. The Stone-Wales (SW) defect shows an interesting behaviour: it is energetically more feasible to turn both layers than to turn just one. Using the Wu, Zhang and Pantelides’s (WZP) methodology we show that only neutral and negative charged states are allowed in the phosphorus impurity. The 2D-SiO 2 bilayer displays a singular mechanical behaviour: as in the 3D counterpart (α-quartz), exhibits two different elastic linear regimes; and in contrast, 2D-SiO2 exhibits a wide range of elastic response, being able to return to the unstrained ground state starting from large strains in ZZ and AC directions. The energy surface of this system exhibits many available metastable states, and the transit between them can be driven by scissor and rotation degrees of freedom associated with the Si-O-Si bonds. We propose a kind of hyper-elasticity in this material is driven not by usual mechanisms such as formation of dislocations or plastic flow, but by strain-induced transitions, where the system starts a new elastic response from a new minimum offered by the many-minima energy surface.engUniversidade Federal de Minas GeraisPrograma de Pós-Graduação em FísicaUFMGBrasilICX - DEPARTAMENTO DE FÍSICASilicaEstrutura eletrônicaDefeitos pontuaisPropriedades mecânicas2D silicaElectronic structurePoint defectsMechanical properties in 2D materialsAnomalous mechanical responseStress-strain in 2D silicaNative defectsSubstitutional defectsShallow statesDeep statesStructural, electronic and mechanical properties of two-dimensional silica SiO2info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFMGinstname:Universidade Federal de Minas Gerais (UFMG)instacron:UFMGORIGINALTese-Fisica-Nestor-Fajardo-2023.pdfTese-Fisica-Nestor-Fajardo-2023.pdfapplication/pdf15513982https://repositorio.ufmg.br/bitstream/1843/55266/1/Tese-Fisica-Nestor-Fajardo-2023.pdf198bb61a9e4b1142a1d25f0e82739204MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-82118https://repositorio.ufmg.br/bitstream/1843/55266/2/license.txtcda590c95a0b51b4d15f60c9642ca272MD521843/552662023-06-23 13:07:00.462oai:repositorio.ufmg.br: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ório de PublicaçõesPUBhttps://repositorio.ufmg.br/oaiopendoar:2023-06-23T16:07Repositório Institucional da UFMG - Universidade Federal de Minas Gerais (UFMG)false
dc.title.pt_BR.fl_str_mv Structural, electronic and mechanical properties of two-dimensional silica SiO2
title Structural, electronic and mechanical properties of two-dimensional silica SiO2
spellingShingle Structural, electronic and mechanical properties of two-dimensional silica SiO2
Nestor Javier Fajardo Reina
2D silica
Electronic structure
Point defects
Mechanical properties in 2D materials
Anomalous mechanical response
Stress-strain in 2D silica
Native defects
Substitutional defects
Shallow states
Deep states
Silica
Estrutura eletrônica
Defeitos pontuais
Propriedades mecânicas
title_short Structural, electronic and mechanical properties of two-dimensional silica SiO2
title_full Structural, electronic and mechanical properties of two-dimensional silica SiO2
title_fullStr Structural, electronic and mechanical properties of two-dimensional silica SiO2
title_full_unstemmed Structural, electronic and mechanical properties of two-dimensional silica SiO2
title_sort Structural, electronic and mechanical properties of two-dimensional silica SiO2
author Nestor Javier Fajardo Reina
author_facet Nestor Javier Fajardo Reina
author_role author
dc.contributor.advisor1.fl_str_mv Ricardo Wagner Nunes
dc.contributor.advisor1Lattes.fl_str_mv http://lattes.cnpq.br/6217898418202518
dc.contributor.referee1.fl_str_mv Bernardo Ruegger Almeida Neves
dc.contributor.referee2.fl_str_mv Edmar Avellar Soares
dc.contributor.referee3.fl_str_mv Pedro Paulo de Mello Venezuela
dc.contributor.referee4.fl_str_mv Rodrigo Barbosa Capaz
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/0629620232548164
dc.contributor.author.fl_str_mv Nestor Javier Fajardo Reina
contributor_str_mv Ricardo Wagner Nunes
Bernardo Ruegger Almeida Neves
Edmar Avellar Soares
Pedro Paulo de Mello Venezuela
Rodrigo Barbosa Capaz
dc.subject.por.fl_str_mv 2D silica
Electronic structure
Point defects
Mechanical properties in 2D materials
Anomalous mechanical response
Stress-strain in 2D silica
Native defects
Substitutional defects
Shallow states
Deep states
topic 2D silica
Electronic structure
Point defects
Mechanical properties in 2D materials
Anomalous mechanical response
Stress-strain in 2D silica
Native defects
Substitutional defects
Shallow states
Deep states
Silica
Estrutura eletrônica
Defeitos pontuais
Propriedades mecânicas
dc.subject.other.pt_BR.fl_str_mv Silica
Estrutura eletrônica
Defeitos pontuais
Propriedades mecânicas
description CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
publishDate 2023
dc.date.accessioned.fl_str_mv 2023-06-23T16:06:58Z
dc.date.available.fl_str_mv 2023-06-23T16:06:58Z
dc.date.issued.fl_str_mv 2023-02-28
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/doctoralThesis
format doctoralThesis
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/1843/55266
dc.identifier.orcid.pt_BR.fl_str_mv https://orcid.org/0000-0002-4165-9659
url http://hdl.handle.net/1843/55266
https://orcid.org/0000-0002-4165-9659
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Universidade Federal de Minas Gerais
dc.publisher.program.fl_str_mv Programa de Pós-Graduação em Física
dc.publisher.initials.fl_str_mv UFMG
dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv ICX - DEPARTAMENTO DE FÍSICA
publisher.none.fl_str_mv Universidade Federal de Minas Gerais
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFMG
instname:Universidade Federal de Minas Gerais (UFMG)
instacron:UFMG
instname_str Universidade Federal de Minas Gerais (UFMG)
instacron_str UFMG
institution UFMG
reponame_str Repositório Institucional da UFMG
collection Repositório Institucional da UFMG
bitstream.url.fl_str_mv https://repositorio.ufmg.br/bitstream/1843/55266/1/Tese-Fisica-Nestor-Fajardo-2023.pdf
https://repositorio.ufmg.br/bitstream/1843/55266/2/license.txt
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