Structural and electronic properties of functionalized germanene
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Repositório Institucional da UFG |
Texto Completo: | http://repositorio.bc.ufg.br/tede/handle/tede/12488 |
Resumo: | The study of two-dimensional (2D) materials has increasing interest after the discovery of graphene whose property differed surprisingly from its three-dimensional form. 2D materials have electrical properties of great interest for technological applications, and play a role in the reduction of the dimensions of the electronic devices that are currently produced as well. Graphene in its honeycomb structure has a zero gap, with conducing and valence bands being degenerate at K and K’ points, forming cones. However, difficulties in carrying out and adjusting a reasonable sizeable band gap in graphene is attracting increasing interest to other two-dimensional materials. One of the promising material is a single layer of germanium, the so-called germanene. Recent investigations suggest that germanium layers react rapidly with the environment. This may affect not only their electronic structure, but also their reactivity and optical properties. Therefore one may search for ways of tuning the electronic properties of these twodimensional layers. A promising route for tuning the electronic structure of bare layered materials is the adsorption of organic molecules or functional groups. Recently, germanene has been synthesized to create hybrid layers upon adsorption of organic ligands. In this work, band gap tuning of organic ligands adsorbed on bidimensional germanium monolayers have been investigated using first-principles calculations. We show that the adsorption of these small groups retains the initially stable free-standing pristine buckled germanium nanostructures. We claim that the stability of these structures stem from both strain induced by the adsorption of this organic group and ligand-ligand interactions. Our studies of a finite band gap form the way for a rational design of germanium nanostructures, which can find applications in electronic devices. |
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Rosa, Andreia Luísa dahttp://lattes.cnpq.br/1038061895538870Rosa, Andreia Luísa daLima, Erika NascimentoBufaiçal, Leandro Felix de Sousahttp://lattes.cnpq.br/1867549946836341Oliveira, Flávio Bento de2022-12-15T13:30:21Z2022-12-15T13:30:21Z2020-06-09OLIVEIRA, F. B. Structural and electronic properties of functionalized germanene. 2020. 58 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2020.http://repositorio.bc.ufg.br/tede/handle/tede/12488ark:/38995/0013000002t7jThe study of two-dimensional (2D) materials has increasing interest after the discovery of graphene whose property differed surprisingly from its three-dimensional form. 2D materials have electrical properties of great interest for technological applications, and play a role in the reduction of the dimensions of the electronic devices that are currently produced as well. Graphene in its honeycomb structure has a zero gap, with conducing and valence bands being degenerate at K and K’ points, forming cones. However, difficulties in carrying out and adjusting a reasonable sizeable band gap in graphene is attracting increasing interest to other two-dimensional materials. One of the promising material is a single layer of germanium, the so-called germanene. Recent investigations suggest that germanium layers react rapidly with the environment. This may affect not only their electronic structure, but also their reactivity and optical properties. Therefore one may search for ways of tuning the electronic properties of these twodimensional layers. A promising route for tuning the electronic structure of bare layered materials is the adsorption of organic molecules or functional groups. Recently, germanene has been synthesized to create hybrid layers upon adsorption of organic ligands. In this work, band gap tuning of organic ligands adsorbed on bidimensional germanium monolayers have been investigated using first-principles calculations. We show that the adsorption of these small groups retains the initially stable free-standing pristine buckled germanium nanostructures. We claim that the stability of these structures stem from both strain induced by the adsorption of this organic group and ligand-ligand interactions. Our studies of a finite band gap form the way for a rational design of germanium nanostructures, which can find applications in electronic devices.Os estudo de materiais bidimensionais (2D) tem tido interesse crescente após a descoberta do grafeno, cujas propriedades eletrônicas diferem surpreendentemente da sua forma tridimensional, o grafite. Materiais 2D têm propriedades eletrônicas, elásticas e ópticas de grande interesse para aplicações tecnológicas, bem como como um papel fundamental na redução das dimensões dos dispositivos eletrônicos que são produzidos atualmente. O grafeno é um semicondutor de gap zero, com bandas de condução e valência degeneradas nos pontos K e K’, formando cones de Dirac. No entanto, dificuldades na realização e ajuste de um gap de banda no grafeno tem levado ao interesse crescente em outros materiais bidimensionais. O germaneno, que é uma única camada de germânio, também é um semicondutor de gap zero. No entanto investigações recentes sugerem que as camadas de germânio reagem rapidamente com o ambiente. Isso pode afetar não apenas sua estrutura eletrônica,mas também sua reatividade, e suas propriedades dielétricas e ópticas. Portanto, pode-se procurar formas de modificar as propriedades dessas camadas bidimensionais. Uma rota promissora para ajustar a estrutura eletrônica de materiais em camadas é a adsorção de moléculas orgânicas ou grupos funcionais. Note-se que o germaneno foi sintetizado de forma a criar camadas híbridas mediante adsorção de ligantes orgânicos. Neste trabalho, o ajuste do gap da banda com ligantes orgânicos adsorvidos em monocamadas bidimensionais de germânio foi investigado usando cálculos de primeiros princípios. Mostramos que a adsorção desses pequenos grupos mantém a estabilidade destas nanoestruturas de germânio. Nós propomos que a estabilidade dessas estruturas decorre não somente das deformações induzidas pela adsorção destes grupos orgânicos, mas também devido às interações ligante-ligante. Nossas descobertas abrem caminho para um design racional de nanoestruturas de germânio, com potencial aplicações em dispositivos eletrônicos.Submitted by Marlene Santos (marlene.bc.ufg@gmail.com) on 2022-12-12T21:42:32Z No. of bitstreams: 2 Dissertação - Flávio Bento de Oliveira - 2020.pdf: 6589106 bytes, checksum: 7e7ba16d0923e13b9216caab689e5862 (MD5) license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5)Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2022-12-15T13:30:21Z (GMT) No. of bitstreams: 2 Dissertação - Flávio Bento de Oliveira - 2020.pdf: 6589106 bytes, checksum: 7e7ba16d0923e13b9216caab689e5862 (MD5) license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5)Made available in DSpace on 2022-12-15T13:30:21Z (GMT). No. of bitstreams: 2 Dissertação - Flávio Bento de Oliveira - 2020.pdf: 6589106 bytes, checksum: 7e7ba16d0923e13b9216caab689e5862 (MD5) license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5) Previous issue date: 2020-06-09Fundação de Amparo à Pesquisa do Estado de GoiásporUniversidade Federal de GoiásPrograma de Pós-graduação em Fisica (IF)UFGBrasilInstituto de Física - IF (RMG)Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessGermaneneFunctionalizationFirst principles calculationsGermanenoFuncionalizaçãoCálculos de primeiros princípiosCIENCIAS EXATAS E DA TERRA::FISICA::FISICA GERALStructural and electronic properties of functionalized germanenePropriedades estruturais e eletrônicas do germaneno funcionalizadoinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis58500500500500255833reponame:Repositório Institucional da UFGinstname:Universidade Federal de Goiás (UFG)instacron:UFGLICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://repositorio.bc.ufg.br/tede/bitstreams/ff54eda3-6b08-4990-abce-3574eddef1b8/download8a4605be74aa9ea9d79846c1fba20a33MD51ORIGINALDissertação - Flávio Bento de Oliveira - 2020.pdfDissertação - Flávio Bento de Oliveira - 2020.pdfapplication/pdf6589106http://repositorio.bc.ufg.br/tede/bitstreams/6d26e179-a98f-4de2-94ee-b5beeb48dd28/download7e7ba16d0923e13b9216caab689e5862MD53CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8805http://repositorio.bc.ufg.br/tede/bitstreams/e62ea5c4-94ca-430f-8d40-2c95edd37b24/download4460e5956bc1d1639be9ae6146a50347MD52tede/124882022-12-15 10:30:22.01http://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 Internationalopen.accessoai:repositorio.bc.ufg.br:tede/12488http://repositorio.bc.ufg.br/tedeRepositório InstitucionalPUBhttp://repositorio.bc.ufg.br/oai/requesttasesdissertacoes.bc@ufg.bropendoar:2022-12-15T13:30:22Repositório Institucional da UFG - Universidade Federal de Goiás (UFG)falseTk9URTogUExBQ0UgWU9VUiBPV04gTElDRU5TRSBIRVJFClRoaXMgc2FtcGxlIGxpY2Vuc2UgaXMgcHJvdmlkZWQgZm9yIGluZm9ybWF0aW9uYWwgcHVycG9zZXMgb25seS4KCk5PTi1FWENMVVNJVkUgRElTVFJJQlVUSU9OIExJQ0VOU0UKCkJ5IHNpZ25pbmcgYW5kIHN1Ym1pdHRpbmcgdGhpcyBsaWNlbnNlLCB5b3UgKHRoZSBhdXRob3Iocykgb3IgY29weXJpZ2h0Cm93bmVyKSBncmFudHMgdG8gRFNwYWNlIFVuaXZlcnNpdHkgKERTVSkgdGhlIG5vbi1leGNsdXNpdmUgcmlnaHQgdG8gcmVwcm9kdWNlLAp0cmFuc2xhdGUgKGFzIGRlZmluZWQgYmVsb3cpLCBhbmQvb3IgZGlzdHJpYnV0ZSB5b3VyIHN1Ym1pc3Npb24gKGluY2x1ZGluZwp0aGUgYWJzdHJhY3QpIHdvcmxkd2lkZSBpbiBwcmludCBhbmQgZWxlY3Ryb25pYyBmb3JtYXQgYW5kIGluIGFueSBtZWRpdW0sCmluY2x1ZGluZyBidXQgbm90IGxpbWl0ZWQgdG8gYXVkaW8gb3IgdmlkZW8uCgpZb3UgYWdyZWUgdGhhdCBEU1UgbWF5LCB3aXRob3V0IGNoYW5naW5nIHRoZSBjb250ZW50LCB0cmFuc2xhdGUgdGhlCnN1Ym1pc3Npb24gdG8gYW55IG1lZGl1bSBvciBmb3JtYXQgZm9yIHRoZSBwdXJwb3NlIG9mIHByZXNlcnZhdGlvbi4KCllvdSBhbHNvIGFncmVlIHRoYXQgRFNVIG1heSBrZWVwIG1vcmUgdGhhbiBvbmUgY29weSBvZiB0aGlzIHN1Ym1pc3Npb24gZm9yCnB1cnBvc2VzIG9mIHNlY3VyaXR5LCBiYWNrLXVwIGFuZCBwcmVzZXJ2YXRpb24uCgpZb3UgcmVwcmVzZW50IHRoYXQgdGhlIHN1Ym1pc3Npb24gaXMgeW91ciBvcmlnaW5hbCB3b3JrLCBhbmQgdGhhdCB5b3UgaGF2ZQp0aGUgcmlnaHQgdG8gZ3JhbnQgdGhlIHJpZ2h0cyBjb250YWluZWQgaW4gdGhpcyBsaWNlbnNlLiBZb3UgYWxzbyByZXByZXNlbnQKdGhhdCB5b3VyIHN1Ym1pc3Npb24gZG9lcyBub3QsIHRvIHRoZSBiZXN0IG9mIHlvdXIga25vd2xlZGdlLCBpbmZyaW5nZSB1cG9uCmFueW9uZSdzIGNvcHlyaWdodC4KCklmIHRoZSBzdWJtaXNzaW9uIGNvbnRhaW5zIG1hdGVyaWFsIGZvciB3aGljaCB5b3UgZG8gbm90IGhvbGQgY29weXJpZ2h0LAp5b3UgcmVwcmVzZW50IHRoYXQgeW91IGhhdmUgb2J0YWluZWQgdGhlIHVucmVzdHJpY3RlZCBwZXJtaXNzaW9uIG9mIHRoZQpjb3B5cmlnaHQgb3duZXIgdG8gZ3JhbnQgRFNVIHRoZSByaWdodHMgcmVxdWlyZWQgYnkgdGhpcyBsaWNlbnNlLCBhbmQgdGhhdApzdWNoIHRoaXJkLXBhcnR5IG93bmVkIG1hdGVyaWFsIGlzIGNsZWFybHkgaWRlbnRpZmllZCBhbmQgYWNrbm93bGVkZ2VkCndpdGhpbiB0aGUgdGV4dCBvciBjb250ZW50IG9mIHRoZSBzdWJtaXNzaW9uLgoKSUYgVEhFIFNVQk1JU1NJT04gSVMgQkFTRUQgVVBPTiBXT1JLIFRIQVQgSEFTIEJFRU4gU1BPTlNPUkVEIE9SIFNVUFBPUlRFRApCWSBBTiBBR0VOQ1kgT1IgT1JHQU5JWkFUSU9OIE9USEVSIFRIQU4gRFNVLCBZT1UgUkVQUkVTRU5UIFRIQVQgWU9VIEhBVkUKRlVMRklMTEVEIEFOWSBSSUdIVCBPRiBSRVZJRVcgT1IgT1RIRVIgT0JMSUdBVElPTlMgUkVRVUlSRUQgQlkgU1VDSApDT05UUkFDVCBPUiBBR1JFRU1FTlQuCgpEU1Ugd2lsbCBjbGVhcmx5IGlkZW50aWZ5IHlvdXIgbmFtZShzKSBhcyB0aGUgYXV0aG9yKHMpIG9yIG93bmVyKHMpIG9mIHRoZQpzdWJtaXNzaW9uLCBhbmQgd2lsbCBub3QgbWFrZSBhbnkgYWx0ZXJhdGlvbiwgb3RoZXIgdGhhbiBhcyBhbGxvd2VkIGJ5IHRoaXMKbGljZW5zZSwgdG8geW91ciBzdWJtaXNzaW9uLgo= |
dc.title.pt_BR.fl_str_mv |
Structural and electronic properties of functionalized germanene |
dc.title.alternative.eng.fl_str_mv |
Propriedades estruturais e eletrônicas do germaneno funcionalizado |
title |
Structural and electronic properties of functionalized germanene |
spellingShingle |
Structural and electronic properties of functionalized germanene Oliveira, Flávio Bento de Germanene Functionalization First principles calculations Germaneno Funcionalização Cálculos de primeiros princípios CIENCIAS EXATAS E DA TERRA::FISICA::FISICA GERAL |
title_short |
Structural and electronic properties of functionalized germanene |
title_full |
Structural and electronic properties of functionalized germanene |
title_fullStr |
Structural and electronic properties of functionalized germanene |
title_full_unstemmed |
Structural and electronic properties of functionalized germanene |
title_sort |
Structural and electronic properties of functionalized germanene |
author |
Oliveira, Flávio Bento de |
author_facet |
Oliveira, Flávio Bento de |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Rosa, Andreia Luísa da |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/1038061895538870 |
dc.contributor.referee1.fl_str_mv |
Rosa, Andreia Luísa da |
dc.contributor.referee2.fl_str_mv |
Lima, Erika Nascimento |
dc.contributor.referee3.fl_str_mv |
Bufaiçal, Leandro Felix de Sousa |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/1867549946836341 |
dc.contributor.author.fl_str_mv |
Oliveira, Flávio Bento de |
contributor_str_mv |
Rosa, Andreia Luísa da Rosa, Andreia Luísa da Lima, Erika Nascimento Bufaiçal, Leandro Felix de Sousa |
dc.subject.eng.fl_str_mv |
Germanene Functionalization First principles calculations |
topic |
Germanene Functionalization First principles calculations Germaneno Funcionalização Cálculos de primeiros princípios CIENCIAS EXATAS E DA TERRA::FISICA::FISICA GERAL |
dc.subject.por.fl_str_mv |
Germaneno Funcionalização Cálculos de primeiros princípios |
dc.subject.cnpq.fl_str_mv |
CIENCIAS EXATAS E DA TERRA::FISICA::FISICA GERAL |
description |
The study of two-dimensional (2D) materials has increasing interest after the discovery of graphene whose property differed surprisingly from its three-dimensional form. 2D materials have electrical properties of great interest for technological applications, and play a role in the reduction of the dimensions of the electronic devices that are currently produced as well. Graphene in its honeycomb structure has a zero gap, with conducing and valence bands being degenerate at K and K’ points, forming cones. However, difficulties in carrying out and adjusting a reasonable sizeable band gap in graphene is attracting increasing interest to other two-dimensional materials. One of the promising material is a single layer of germanium, the so-called germanene. Recent investigations suggest that germanium layers react rapidly with the environment. This may affect not only their electronic structure, but also their reactivity and optical properties. Therefore one may search for ways of tuning the electronic properties of these twodimensional layers. A promising route for tuning the electronic structure of bare layered materials is the adsorption of organic molecules or functional groups. Recently, germanene has been synthesized to create hybrid layers upon adsorption of organic ligands. In this work, band gap tuning of organic ligands adsorbed on bidimensional germanium monolayers have been investigated using first-principles calculations. We show that the adsorption of these small groups retains the initially stable free-standing pristine buckled germanium nanostructures. We claim that the stability of these structures stem from both strain induced by the adsorption of this organic group and ligand-ligand interactions. Our studies of a finite band gap form the way for a rational design of germanium nanostructures, which can find applications in electronic devices. |
publishDate |
2020 |
dc.date.issued.fl_str_mv |
2020-06-09 |
dc.date.accessioned.fl_str_mv |
2022-12-15T13:30:21Z |
dc.date.available.fl_str_mv |
2022-12-15T13:30:21Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
OLIVEIRA, F. B. Structural and electronic properties of functionalized germanene. 2020. 58 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2020. |
dc.identifier.uri.fl_str_mv |
http://repositorio.bc.ufg.br/tede/handle/tede/12488 |
dc.identifier.dark.fl_str_mv |
ark:/38995/0013000002t7j |
identifier_str_mv |
OLIVEIRA, F. B. Structural and electronic properties of functionalized germanene. 2020. 58 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2020. ark:/38995/0013000002t7j |
url |
http://repositorio.bc.ufg.br/tede/handle/tede/12488 |
dc.language.iso.fl_str_mv |
por |
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por |
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58 |
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500 500 500 500 |
dc.relation.department.fl_str_mv |
25 |
dc.relation.cnpq.fl_str_mv |
583 |
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3 |
dc.rights.driver.fl_str_mv |
Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
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Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Universidade Federal de Goiás |
dc.publisher.program.fl_str_mv |
Programa de Pós-graduação em Fisica (IF) |
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UFG |
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Brasil |
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Instituto de Física - IF (RMG) |
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Universidade Federal de Goiás |
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