Estudo ab initio de materiais bidimensionais emergentes
Autor(a) principal: | |
---|---|
Data de Publicação: | 2023 |
Tipo de documento: | Tese |
Idioma: | por |
Título da fonte: | Repositório Institucional da UFSCAR |
Texto Completo: | https://repositorio.ufscar.br/handle/ufscar/18892 |
Resumo: | Two-dimensional (2D) materials have attracted much attention in the last decade due to their unusual properties such as high degree of anisotropy and chemical flexibility. Since the isolation of a graphene layer, a wide variety of 2D materials have been reported in the literature, especially silicene and transition metal dichalcogenides. In particular, monochalcogenides and Janus demonstrate attractive properties for optoelectronic applications. Monochalcogenides are represented by the chemical formula MQ, where M is a chemical element from groups III-V (Al, Ga, In, Si, Ge, Sn, P, As and Sb) and Q is a chalcogen (S, Se and Te), while Janus are asymmetric structures that have characteristics on the sides of the layer of the material, i.e. SGeGeSe, SSnSnSe, SGeSnS and SeGeSnSe. In this work, the density functional theory (DFT) was applied through ab initio simulations to estimate the stability and the optoelectronic properties of these materials. Initially the mocochalcogenides of groups III-V were studied in structures based in 11 different space groups found in the literature. From these structures, an overview of the most stable structures for each composition, as well as the energetic and vibrational stability, in addition to the electronic properties of these materials, was provided. Group IV monochalcogenides aroused interest due to the competition between structures P-3m1 and Pmn2_1 for the energetic preference of the compounds. The structures Pmn2_1 were experimentally reported in the literature, however, we show that the structures P-3m1 are more stable and have optoelectronic properties different from the structures already reported. From structures P-3m1, Janus structures with internal and external asymmetry were generated. It was possible to analyze the energetic, dynamic and mechanical stability of these materials, in addition to being possible to identify the asymmetry through the Bader charge analysis. |
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Querne, Mateus Bazan PetersLima, Matheus Paeshttp://lattes.cnpq.br/1835846543912999http://lattes.cnpq.br/5406500995477450https://orcid.org/0000-0002-9240-7101https://orcid.org/0000-0001-5389-7649664c6008-7fd6-4f6e-a61c-07e12e9a60852023-11-13T13:26:07Z2023-11-13T13:26:07Z2023-09-28QUERNE, Mateus Bazan Peters. Estudo ab initio de materiais bidimensionais emergentes. 2023. Tese (Doutorado em Física) – Universidade Federal de São Carlos, São Carlos, 2023. Disponível em: https://repositorio.ufscar.br/handle/ufscar/18892.https://repositorio.ufscar.br/handle/ufscar/18892Two-dimensional (2D) materials have attracted much attention in the last decade due to their unusual properties such as high degree of anisotropy and chemical flexibility. Since the isolation of a graphene layer, a wide variety of 2D materials have been reported in the literature, especially silicene and transition metal dichalcogenides. In particular, monochalcogenides and Janus demonstrate attractive properties for optoelectronic applications. Monochalcogenides are represented by the chemical formula MQ, where M is a chemical element from groups III-V (Al, Ga, In, Si, Ge, Sn, P, As and Sb) and Q is a chalcogen (S, Se and Te), while Janus are asymmetric structures that have characteristics on the sides of the layer of the material, i.e. SGeGeSe, SSnSnSe, SGeSnS and SeGeSnSe. In this work, the density functional theory (DFT) was applied through ab initio simulations to estimate the stability and the optoelectronic properties of these materials. Initially the mocochalcogenides of groups III-V were studied in structures based in 11 different space groups found in the literature. From these structures, an overview of the most stable structures for each composition, as well as the energetic and vibrational stability, in addition to the electronic properties of these materials, was provided. Group IV monochalcogenides aroused interest due to the competition between structures P-3m1 and Pmn2_1 for the energetic preference of the compounds. The structures Pmn2_1 were experimentally reported in the literature, however, we show that the structures P-3m1 are more stable and have optoelectronic properties different from the structures already reported. From structures P-3m1, Janus structures with internal and external asymmetry were generated. It was possible to analyze the energetic, dynamic and mechanical stability of these materials, in addition to being possible to identify the asymmetry through the Bader charge analysis.Materiais bidimensionais (2D) atraíram muita atenção na última década devido a suas propriedades não usuais como alto grau de anisotropia e flexibilidade química. Desde o isolamento de uma camada de grafeno, uma grande variedade de materiais 2D foi reportada na literatura com destaque para o siliceno e os dicalcogenetos de metais de transição. Em particular, os monocalcogenetos e os materiais Janus demonstram propriedades atrativas para aplicações optoeletrônicas. Os monocalcogenetos são representados pela fórmula química MQ, em que M é um elemento químico dos grupos III-V (Al, Ga, In, Si, Ge, Sn, P, As e Sb) e Q é um calcogênio (S, Se e Te), enquanto que os materiais Janus são estruturas assimétricas que possuem superfícies com diferentes terminações, isto é, SGeGeSe, SSnSnSe, SGeSnS e SeGeSnSe. Neste trabalho, a teoria do funcional da densidade (DFT) foi aplicada através de simulações ab initio para estimarmos a estabilidade e as propriedades estruturais, ópticas e eletrônicas desses materiais. Inicialmente foram estudados os mococalcogenetos dos grupos III-V em estruturas baseadas em 11 diferentes grupos espaciais encontrados na literatura. A partir dessas estruturas, um panorama das estruturas mais estáveis para cada composição, bem como a estabilidade energética e vibracional, além das propriedades eletrônicas desses materiais foi fornecido. Os monocalcogenetos do grupo IV despertaram interesse devido a competição entre as estruturas P-3m1 e Pmn2_1 pela preferência energética dos compostos. As estruturas Pmn2_1 foram reportadas experimentalmente na literatura, no entanto, mostramos que as estruturas P-3m1 são mais estáveis e possuem propriedades optoeletrônicas diferentes das estruturas já reportadas. A partir das estruturas P-3m1 foram geradas as estruturas Janus com assimetria interna e externa. Foi possível analisar a estabilidade energética, dinâmica e mecânica desses materiais, além de ser possível identificar a assimetria através a análise da carga de Bader.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)porUniversidade Federal de São CarlosCâmpus São CarlosPrograma de Pós-Graduação em Física - PPGFUFSCarAttribution-NonCommercial-NoDerivs 3.0 Brazilhttp://creativecommons.org/licenses/by-nc-nd/3.0/br/info:eu-repo/semantics/openAccessMonocalcogenetosJanusSistemas bidimensionaisPropriedades optoeletrônicasMonochalcogenidesJanusTwo-dimensional systemsOptoelectronic propertiesCIENCIAS EXATAS E DA TERRA::FISICACIENCIAS EXATAS E DA TERRA::FISICA::FISICA ATOMICA E MOLECULAR::ESTRUTURA ELETRONICA DE ATOMOS E MOLECULAS; TEORIACIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA::ESTADOS ELETRONICOSEstudo ab initio de materiais bidimensionais emergentesAn ab initio study of novel two-dimensional materialsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesis6006005ce07364-cf68-4314-8944-e8d39a4fb8f9reponame:Repositório Institucional da UFSCARinstname:Universidade Federal de São Carlos (UFSCAR)instacron:UFSCARORIGINALTese_Mateus.pdfTese_Mateus.pdfTese de doutoradoapplication/pdf22269561https://repositorio.ufscar.br/bitstream/ufscar/18892/1/Tese_Mateus.pdf9c4e675d50829abc078537a9ff5f647cMD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8810https://repositorio.ufscar.br/bitstream/ufscar/18892/2/license_rdff337d95da1fce0a22c77480e5e9a7aecMD52TEXTTese_Mateus.pdf.txtTese_Mateus.pdf.txtExtracted texttext/plain247525https://repositorio.ufscar.br/bitstream/ufscar/18892/3/Tese_Mateus.pdf.txtdeb09f11d3862e15032ca813e1485c6dMD53ufscar/188922024-05-14 17:19:35.777oai:repositorio.ufscar.br:ufscar/18892Repositório InstitucionalPUBhttps://repositorio.ufscar.br/oai/requestopendoar:43222024-05-14T17:19:35Repositório Institucional da UFSCAR - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.por.fl_str_mv |
Estudo ab initio de materiais bidimensionais emergentes |
dc.title.alternative.eng.fl_str_mv |
An ab initio study of novel two-dimensional materials |
title |
Estudo ab initio de materiais bidimensionais emergentes |
spellingShingle |
Estudo ab initio de materiais bidimensionais emergentes Querne, Mateus Bazan Peters Monocalcogenetos Janus Sistemas bidimensionais Propriedades optoeletrônicas Monochalcogenides Janus Two-dimensional systems Optoelectronic properties CIENCIAS EXATAS E DA TERRA::FISICA CIENCIAS EXATAS E DA TERRA::FISICA::FISICA ATOMICA E MOLECULAR::ESTRUTURA ELETRONICA DE ATOMOS E MOLECULAS; TEORIA CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA::ESTADOS ELETRONICOS |
title_short |
Estudo ab initio de materiais bidimensionais emergentes |
title_full |
Estudo ab initio de materiais bidimensionais emergentes |
title_fullStr |
Estudo ab initio de materiais bidimensionais emergentes |
title_full_unstemmed |
Estudo ab initio de materiais bidimensionais emergentes |
title_sort |
Estudo ab initio de materiais bidimensionais emergentes |
author |
Querne, Mateus Bazan Peters |
author_facet |
Querne, Mateus Bazan Peters |
author_role |
author |
dc.contributor.authorlattes.por.fl_str_mv |
http://lattes.cnpq.br/5406500995477450 |
dc.contributor.authororcid.por.fl_str_mv |
https://orcid.org/0000-0002-9240-7101 |
dc.contributor.advisor1orcid.por.fl_str_mv |
https://orcid.org/0000-0001-5389-7649 |
dc.contributor.author.fl_str_mv |
Querne, Mateus Bazan Peters |
dc.contributor.advisor1.fl_str_mv |
Lima, Matheus Paes |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/1835846543912999 |
dc.contributor.authorID.fl_str_mv |
664c6008-7fd6-4f6e-a61c-07e12e9a6085 |
contributor_str_mv |
Lima, Matheus Paes |
dc.subject.por.fl_str_mv |
Monocalcogenetos Janus Sistemas bidimensionais Propriedades optoeletrônicas |
topic |
Monocalcogenetos Janus Sistemas bidimensionais Propriedades optoeletrônicas Monochalcogenides Janus Two-dimensional systems Optoelectronic properties CIENCIAS EXATAS E DA TERRA::FISICA CIENCIAS EXATAS E DA TERRA::FISICA::FISICA ATOMICA E MOLECULAR::ESTRUTURA ELETRONICA DE ATOMOS E MOLECULAS; TEORIA CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA::ESTADOS ELETRONICOS |
dc.subject.eng.fl_str_mv |
Monochalcogenides Janus Two-dimensional systems Optoelectronic properties |
dc.subject.cnpq.fl_str_mv |
CIENCIAS EXATAS E DA TERRA::FISICA CIENCIAS EXATAS E DA TERRA::FISICA::FISICA ATOMICA E MOLECULAR::ESTRUTURA ELETRONICA DE ATOMOS E MOLECULAS; TEORIA CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA::ESTADOS ELETRONICOS |
description |
Two-dimensional (2D) materials have attracted much attention in the last decade due to their unusual properties such as high degree of anisotropy and chemical flexibility. Since the isolation of a graphene layer, a wide variety of 2D materials have been reported in the literature, especially silicene and transition metal dichalcogenides. In particular, monochalcogenides and Janus demonstrate attractive properties for optoelectronic applications. Monochalcogenides are represented by the chemical formula MQ, where M is a chemical element from groups III-V (Al, Ga, In, Si, Ge, Sn, P, As and Sb) and Q is a chalcogen (S, Se and Te), while Janus are asymmetric structures that have characteristics on the sides of the layer of the material, i.e. SGeGeSe, SSnSnSe, SGeSnS and SeGeSnSe. In this work, the density functional theory (DFT) was applied through ab initio simulations to estimate the stability and the optoelectronic properties of these materials. Initially the mocochalcogenides of groups III-V were studied in structures based in 11 different space groups found in the literature. From these structures, an overview of the most stable structures for each composition, as well as the energetic and vibrational stability, in addition to the electronic properties of these materials, was provided. Group IV monochalcogenides aroused interest due to the competition between structures P-3m1 and Pmn2_1 for the energetic preference of the compounds. The structures Pmn2_1 were experimentally reported in the literature, however, we show that the structures P-3m1 are more stable and have optoelectronic properties different from the structures already reported. From structures P-3m1, Janus structures with internal and external asymmetry were generated. It was possible to analyze the energetic, dynamic and mechanical stability of these materials, in addition to being possible to identify the asymmetry through the Bader charge analysis. |
publishDate |
2023 |
dc.date.accessioned.fl_str_mv |
2023-11-13T13:26:07Z |
dc.date.available.fl_str_mv |
2023-11-13T13:26:07Z |
dc.date.issued.fl_str_mv |
2023-09-28 |
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.citation.fl_str_mv |
QUERNE, Mateus Bazan Peters. Estudo ab initio de materiais bidimensionais emergentes. 2023. Tese (Doutorado em Física) – Universidade Federal de São Carlos, São Carlos, 2023. Disponível em: https://repositorio.ufscar.br/handle/ufscar/18892. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufscar.br/handle/ufscar/18892 |
identifier_str_mv |
QUERNE, Mateus Bazan Peters. Estudo ab initio de materiais bidimensionais emergentes. 2023. Tese (Doutorado em Física) – Universidade Federal de São Carlos, São Carlos, 2023. Disponível em: https://repositorio.ufscar.br/handle/ufscar/18892. |
url |
https://repositorio.ufscar.br/handle/ufscar/18892 |
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por |
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Attribution-NonCommercial-NoDerivs 3.0 Brazil http://creativecommons.org/licenses/by-nc-nd/3.0/br/ info:eu-repo/semantics/openAccess |
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Attribution-NonCommercial-NoDerivs 3.0 Brazil http://creativecommons.org/licenses/by-nc-nd/3.0/br/ |
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openAccess |
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Universidade Federal de São Carlos Câmpus São Carlos |
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Programa de Pós-Graduação em Física - PPGF |
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UFSCar |
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Universidade Federal de São Carlos Câmpus São Carlos |
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