Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício

Detalhes bibliográficos
Autor(a) principal: Rosso, Eduardo Fuzer
Data de Publicação: 2014
Tipo de documento: Tese
Idioma: por
Título da fonte: Biblioteca Digital de Teses e Dissertações do UFSM
Texto Completo: http://repositorio.ufsm.br/handle/1/3926
Resumo: We use first principles calculations based upon the density functional theory to investigate the stability, geometry, electronic and magnetic properties of cibic silicon carbide (SiC) surfaces aligned along the (001) direction (β−SiC(001)) and nanoribbons (SiCNRs). The β−SiC(001) can be terminated in C or Si. For both terminations a great number of possible reconstruction are studied. To study the stability of the β−SiC(001) surface the formation energy is calculated, which shows that the two terminations (C or Si) have similar stability. Surfaces states are find in the bandgap for the two possible terminations. These surfaces states rule the electronic properties of the β−SiC(001) surface, which present metallic or semiconductor characteristics depending on the surface reconstruction. Aiming to saturate the dangling bonds and functionalize the C terminated β− SiC(001) surface, H atoms are adsorbed in the most stable configuration: the β− SiC(001) in the c(2x2) reconstruction where there are C dimers aligned in row and column. First we observe that the H adsorption is exothermic, indicating to a greater stability of the β−SiC(001) surface. Increasing the number of adsorbed H atoms (up to the third layer) we observe the formation of a nanotunnel structure. There tunnels are stable and small cavities present in the subsurface of the β−SiC(001). The semiconductor character of the β−SiC(001) in the presence of nanotunnels is preserved. The top of the valence band and of the boton of the band are surface states localized in hydrogenated C dimers near to the nanotunnel. Adsorbing Fe atoms on the β−SiC(001) surface we observe that the electronic and magnetic properties of the β−SiC(001) surface are strongly modified. There is a strong magnetic moment localized in Fe atoms adsorbed on the β−SiC(001) surface, which can present metallic or half metallic characteristics. The antiferromagnetic (AFM) interaction between the magnetic moments is favorable when compared to the ferromagnetic (FM) interaction. The electronic and magnetic properties of SiCNRs depend on the border structure. The SiCNRs terminated by H atoms and with armchair borders are semiconductor and no magnetic. Whereas the electronic and magnetic properties of SiCNRs terminated by H atoms and with zigzag border depend on the ribbon width and can be metallic or semiconductor. For pristine zigzag SiCNRs, the ferrimagnetic interaction between the borders is the ground state. The adsorption of Fe (atom and dimer) on a SiC sheet give rise to new electronic levels inside the bandgap and lead the SiC sheet to shows magnetic properties. The magnetic moment for Fe adsorbed on a SiC sheet is 2 μB and 6 μB, for a Fe atom or dimer adsorbed, respectively. The adsorption of Fe structures (atoms and dimers) on the SiCNRs is more stable near the borders of the ribbon. Depending on the Fe coverage and the magnetic interactions we can obtain, metallic, half-metallic, semiconductor or even a spin gapless semiconductor (SGS). These results show that functionalized SiC nanostructures are important materials for nanodevices.
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spelling 2017-05-052017-05-052014-10-24ROSSO, Eduardo Fuzer. First principles study about stability and functionalization of surfaces and nanoribbons of silicon carbide. 2014. 183 f. Tese (Doutorado em Física) - Universidade Federal de Santa Maria, Santa Maria, 2014.http://repositorio.ufsm.br/handle/1/3926We use first principles calculations based upon the density functional theory to investigate the stability, geometry, electronic and magnetic properties of cibic silicon carbide (SiC) surfaces aligned along the (001) direction (β−SiC(001)) and nanoribbons (SiCNRs). The β−SiC(001) can be terminated in C or Si. For both terminations a great number of possible reconstruction are studied. To study the stability of the β−SiC(001) surface the formation energy is calculated, which shows that the two terminations (C or Si) have similar stability. Surfaces states are find in the bandgap for the two possible terminations. These surfaces states rule the electronic properties of the β−SiC(001) surface, which present metallic or semiconductor characteristics depending on the surface reconstruction. Aiming to saturate the dangling bonds and functionalize the C terminated β− SiC(001) surface, H atoms are adsorbed in the most stable configuration: the β− SiC(001) in the c(2x2) reconstruction where there are C dimers aligned in row and column. First we observe that the H adsorption is exothermic, indicating to a greater stability of the β−SiC(001) surface. Increasing the number of adsorbed H atoms (up to the third layer) we observe the formation of a nanotunnel structure. There tunnels are stable and small cavities present in the subsurface of the β−SiC(001). The semiconductor character of the β−SiC(001) in the presence of nanotunnels is preserved. The top of the valence band and of the boton of the band are surface states localized in hydrogenated C dimers near to the nanotunnel. Adsorbing Fe atoms on the β−SiC(001) surface we observe that the electronic and magnetic properties of the β−SiC(001) surface are strongly modified. There is a strong magnetic moment localized in Fe atoms adsorbed on the β−SiC(001) surface, which can present metallic or half metallic characteristics. The antiferromagnetic (AFM) interaction between the magnetic moments is favorable when compared to the ferromagnetic (FM) interaction. The electronic and magnetic properties of SiCNRs depend on the border structure. The SiCNRs terminated by H atoms and with armchair borders are semiconductor and no magnetic. Whereas the electronic and magnetic properties of SiCNRs terminated by H atoms and with zigzag border depend on the ribbon width and can be metallic or semiconductor. For pristine zigzag SiCNRs, the ferrimagnetic interaction between the borders is the ground state. The adsorption of Fe (atom and dimer) on a SiC sheet give rise to new electronic levels inside the bandgap and lead the SiC sheet to shows magnetic properties. The magnetic moment for Fe adsorbed on a SiC sheet is 2 μB and 6 μB, for a Fe atom or dimer adsorbed, respectively. The adsorption of Fe structures (atoms and dimers) on the SiCNRs is more stable near the borders of the ribbon. Depending on the Fe coverage and the magnetic interactions we can obtain, metallic, half-metallic, semiconductor or even a spin gapless semiconductor (SGS). These results show that functionalized SiC nanostructures are important materials for nanodevices.Utilizando cálculos de primeiro princípios dentro do formalismo da teoria do funcional da densidade (DFT) realizou-se um estudo da estabilidade, geometria, propriedades eletrônicas e magnéticas de superfícies de carbeto de silício (SiC) cúbica alinhada ao longo da direção (001) (β−SiC(001)) e nanofitas de SiC. A superfície β−SiC(001) apresenta dois tipos de terminação: terminação em C ou em Si. Para cada terminação (C ou Si) foi estudado um grande número de reconstruções possíveis. No estudo da estabilidade da superfície β−SiC(001) calculamos a energia de superfície, que mostrou que as duas terminações (C ou Si) apresentam similar estabilidade. Para as duas terminações a análise das propriedades eletrônicas mostra que estados de superfície estão presentes no gap. Estes estados de superfície regem as propriedades eletrônicas da β−SiC(001) que apresentam comportamento metálico ou semicondutor, dependendo da reconstrução. Com o objetivo de saturar as ligações pendentes na superfície e ao mesmo tempo funcionalizar a superfície, efetuamos o estudo da hidrogenação da superfície β−SiC(001) terminada em C e na reconstrução mais estável que é a c(2x2), onde linhas e colunas de dímeros de C estão presentes. Inicialmente observamos que a adsorção de H é exotérmica indicando uma maior estabilidade da superfície β−SiC(001) hidrogenada. Aumentando o número de H adsorvido (hidrogenação até a terceira camada) foi possível mostrar a formação de nanotúnel na superfície. Os nanotúneis são pequenas cavidades presentes na subsuperfície da β−SiC(001). Na presença dos nanotúneis o carácter semicondutor é preservado. Com adsorção de átomos de Fe na β−SiC(001) as propriedades eletrônicas e magnéticas são fortemente influenciadas. Existe a presença de um forte momento magnético localizados nos átomos de Fe adsorvidos na β−SiC(001), que pode apresentar características metálicas ou meio-metálicas. A interação entre os momentos magnéticos favorece a uma interação do tipo antiferromagnética (AFM) se comparada com a interação do tipo ferromagnética (FM). As propriedades eletrônicas e magnéticas das nanofitas de SiC (SiCNFTs) são dependentes das bordas. As SiCNFTs terminadas em H e com bordas armchair são semicondutoras não magnéticas. No entanto, as propriedades eletrônicas e magnéticas das SiCNFTs terminadas em H e com bordas zigzag dependem da largura da fita e podem ser metálicas ou semicondutoras. Para as SiCNFTs na forma pristina, o estado fundamental ocorre quando há uma interação do tipo ferrimagnética entre as bordas. A adsorção de Fe (átomo e dímero) em uma folha de SiC faz com que novos níveis eletrônicos estejam presentes no gap e a folha de SiC apresenta propriedades magnéticas. O momento magnético para o átomo de Fe adsorvido sobre a folha de SiC é de 2 μB e para um dímero de Fe adsorvido este momento magnético é de 6 μB. A adsorção de Fe (átomo ou dímero) sobre as SiCNFTs é mais estável nas bordas das fitas. Dependendo da cobertura de Fe e das interações magnéticas podemos obter metais, meio-metais, semicondutores ou mesmo semicondutores com polarização de spin e gap nulo (SGS). Estes resultados mostram que nanoestruturas de SiC funcionalizadas são importantes materiais para nanodispositivos.Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorapplication/pdfporUniversidade Federal de Santa MariaPrograma de Pós-Graduação em FísicaUFSMBRFísicaTeoria do funcional da densidadeSuperfícies de SiCNanoestruturasNanofios de SiCDensity functional theorySiC surfaceNanostructuresSiC nanoribbonsCNPQ::CIENCIAS EXATAS E DA TERRA::FISICAEstudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silícioFirst principles study about stability and functionalization of surfaces and nanoribbons of silicon carbideinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisBaierle, Rogério Joséhttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4782775Y3Mota, Fernando de Britohttp://lattes.cnpq.br/6888892134532265Schelp, Luiz Fernandohttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4782843Y8Villetti, Marcos Antoniohttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4727951T2Miwa, Roberto Hirokihttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4727058P6http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4215628A9Rosso, Eduardo Fuzer100500000006400300500300300300300b9eaf9d0-56e3-4101-a0a4-9cdee08d2a3aa805eb4d-ec2d-456c-8495-b799ba8d293060e78ea9-fe71-444a-8c47-f3b1114648b0282472c7-7b75-4441-a214-98925bd111258437eadf-3a57-4c40-ac38-2583cb529b98185be2cb-8e50-49fe-9bdb-b8426e323674info:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações do UFSMinstname:Universidade Federal de Santa Maria (UFSM)instacron:UFSMORIGINALROSSO, EDUARDO FUZER 1.pdfapplication/pdf37584168http://repositorio.ufsm.br/bitstream/1/3926/1/ROSSO%2c%20EDUARDO%20FUZER%201.pdff71ad634691a1472077d242679e297a3MD51ROSSO, EDUARDO FUZER 2.pdfROSSO, EDUARDO FUZER 2.pdfapplication/pdf42767485http://repositorio.ufsm.br/bitstream/1/3926/4/ROSSO%2c%20EDUARDO%20FUZER%202.pdfe89303d10d74e0e647432d484a188eb6MD54ROSSO, EDUARDO FUZER 3.pdfROSSO, EDUARDO FUZER 3.pdfapplication/pdf48880456http://repositorio.ufsm.br/bitstream/1/3926/5/ROSSO%2c%20EDUARDO%20FUZER%20%203.pdf0b234d9729f574ab7ae5b15d944e8e4fMD55TEXTROSSO, EDUARDO FUZER 1.pdf.txtROSSO, EDUARDO FUZER 1.pdf.txtExtracted texttext/plain153278http://repositorio.ufsm.br/bitstream/1/3926/2/ROSSO%2c%20EDUARDO%20FUZER%201.pdf.txtab29c632da51e56c9dab21a4aa53fb94MD52ROSSO, EDUARDO FUZER 2.pdf.txtROSSO, EDUARDO FUZER 2.pdf.txtExtracted texttext/plain28357http://repositorio.ufsm.br/bitstream/1/3926/6/ROSSO%2c%20EDUARDO%20FUZER%202.pdf.txt1e55dcb31dc6f89fc4258effda9aafcaMD56ROSSO, EDUARDO FUZER 3.pdf.txtROSSO, EDUARDO FUZER 3.pdf.txtExtracted texttext/plain104667http://repositorio.ufsm.br/bitstream/1/3926/8/ROSSO%2c%20EDUARDO%20FUZER%20%203.pdf.txt874d4fb3650ccb613eba4239a142e0b9MD58THUMBNAILROSSO, EDUARDO FUZER 1.pdf.jpgROSSO, EDUARDO FUZER 1.pdf.jpgIM Thumbnailimage/jpeg4888http://repositorio.ufsm.br/bitstream/1/3926/3/ROSSO%2c%20EDUARDO%20FUZER%201.pdf.jpge2f047e67b3614ba3ada00d1333a8460MD53ROSSO, EDUARDO FUZER 2.pdf.jpgROSSO, EDUARDO FUZER 2.pdf.jpgIM Thumbnailimage/jpeg8266http://repositorio.ufsm.br/bitstream/1/3926/7/ROSSO%2c%20EDUARDO%20FUZER%202.pdf.jpg34ea1c5ad4cc7976b758f32e5adeb9e0MD57ROSSO, EDUARDO FUZER 3.pdf.jpgROSSO, EDUARDO FUZER 3.pdf.jpgIM Thumbnailimage/jpeg9678http://repositorio.ufsm.br/bitstream/1/3926/9/ROSSO%2c%20EDUARDO%20FUZER%20%203.pdf.jpgcc74232753abea082891c652fbf8562bMD591/39262017-07-25 11:01:20.245oai:repositorio.ufsm.br:1/3926Biblioteca Digital de Teses e Dissertaçõeshttps://repositorio.ufsm.br/ONGhttps://repositorio.ufsm.br/oai/requestatendimento.sib@ufsm.br||tedebc@gmail.comopendoar:2017-07-25T14:01:20Biblioteca Digital de Teses e Dissertações do UFSM - Universidade Federal de Santa Maria (UFSM)false
dc.title.por.fl_str_mv Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
dc.title.alternative.eng.fl_str_mv First principles study about stability and functionalization of surfaces and nanoribbons of silicon carbide
title Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
spellingShingle Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
Rosso, Eduardo Fuzer
Teoria do funcional da densidade
Superfícies de SiC
Nanoestruturas
Nanofios de SiC
Density functional theory
SiC surface
Nanostructures
SiC nanoribbons
CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA
title_short Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
title_full Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
title_fullStr Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
title_full_unstemmed Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
title_sort Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
author Rosso, Eduardo Fuzer
author_facet Rosso, Eduardo Fuzer
author_role author
dc.contributor.advisor1.fl_str_mv Baierle, Rogério José
dc.contributor.advisor1Lattes.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4782775Y3
dc.contributor.referee1.fl_str_mv Mota, Fernando de Brito
dc.contributor.referee1Lattes.fl_str_mv http://lattes.cnpq.br/6888892134532265
dc.contributor.referee2.fl_str_mv Schelp, Luiz Fernando
dc.contributor.referee2Lattes.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4782843Y8
dc.contributor.referee3.fl_str_mv Villetti, Marcos Antonio
dc.contributor.referee3Lattes.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4727951T2
dc.contributor.referee4.fl_str_mv Miwa, Roberto Hiroki
dc.contributor.referee4Lattes.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4727058P6
dc.contributor.authorLattes.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4215628A9
dc.contributor.author.fl_str_mv Rosso, Eduardo Fuzer
contributor_str_mv Baierle, Rogério José
Mota, Fernando de Brito
Schelp, Luiz Fernando
Villetti, Marcos Antonio
Miwa, Roberto Hiroki
dc.subject.por.fl_str_mv Teoria do funcional da densidade
Superfícies de SiC
Nanoestruturas
Nanofios de SiC
topic Teoria do funcional da densidade
Superfícies de SiC
Nanoestruturas
Nanofios de SiC
Density functional theory
SiC surface
Nanostructures
SiC nanoribbons
CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA
dc.subject.eng.fl_str_mv Density functional theory
SiC surface
Nanostructures
SiC nanoribbons
dc.subject.cnpq.fl_str_mv CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA
description We use first principles calculations based upon the density functional theory to investigate the stability, geometry, electronic and magnetic properties of cibic silicon carbide (SiC) surfaces aligned along the (001) direction (β−SiC(001)) and nanoribbons (SiCNRs). The β−SiC(001) can be terminated in C or Si. For both terminations a great number of possible reconstruction are studied. To study the stability of the β−SiC(001) surface the formation energy is calculated, which shows that the two terminations (C or Si) have similar stability. Surfaces states are find in the bandgap for the two possible terminations. These surfaces states rule the electronic properties of the β−SiC(001) surface, which present metallic or semiconductor characteristics depending on the surface reconstruction. Aiming to saturate the dangling bonds and functionalize the C terminated β− SiC(001) surface, H atoms are adsorbed in the most stable configuration: the β− SiC(001) in the c(2x2) reconstruction where there are C dimers aligned in row and column. First we observe that the H adsorption is exothermic, indicating to a greater stability of the β−SiC(001) surface. Increasing the number of adsorbed H atoms (up to the third layer) we observe the formation of a nanotunnel structure. There tunnels are stable and small cavities present in the subsurface of the β−SiC(001). The semiconductor character of the β−SiC(001) in the presence of nanotunnels is preserved. The top of the valence band and of the boton of the band are surface states localized in hydrogenated C dimers near to the nanotunnel. Adsorbing Fe atoms on the β−SiC(001) surface we observe that the electronic and magnetic properties of the β−SiC(001) surface are strongly modified. There is a strong magnetic moment localized in Fe atoms adsorbed on the β−SiC(001) surface, which can present metallic or half metallic characteristics. The antiferromagnetic (AFM) interaction between the magnetic moments is favorable when compared to the ferromagnetic (FM) interaction. The electronic and magnetic properties of SiCNRs depend on the border structure. The SiCNRs terminated by H atoms and with armchair borders are semiconductor and no magnetic. Whereas the electronic and magnetic properties of SiCNRs terminated by H atoms and with zigzag border depend on the ribbon width and can be metallic or semiconductor. For pristine zigzag SiCNRs, the ferrimagnetic interaction between the borders is the ground state. The adsorption of Fe (atom and dimer) on a SiC sheet give rise to new electronic levels inside the bandgap and lead the SiC sheet to shows magnetic properties. The magnetic moment for Fe adsorbed on a SiC sheet is 2 μB and 6 μB, for a Fe atom or dimer adsorbed, respectively. The adsorption of Fe structures (atoms and dimers) on the SiCNRs is more stable near the borders of the ribbon. Depending on the Fe coverage and the magnetic interactions we can obtain, metallic, half-metallic, semiconductor or even a spin gapless semiconductor (SGS). These results show that functionalized SiC nanostructures are important materials for nanodevices.
publishDate 2014
dc.date.issued.fl_str_mv 2014-10-24
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dc.identifier.citation.fl_str_mv ROSSO, Eduardo Fuzer. First principles study about stability and functionalization of surfaces and nanoribbons of silicon carbide. 2014. 183 f. Tese (Doutorado em Física) - Universidade Federal de Santa Maria, Santa Maria, 2014.
dc.identifier.uri.fl_str_mv http://repositorio.ufsm.br/handle/1/3926
identifier_str_mv ROSSO, Eduardo Fuzer. First principles study about stability and functionalization of surfaces and nanoribbons of silicon carbide. 2014. 183 f. Tese (Doutorado em Física) - Universidade Federal de Santa Maria, Santa Maria, 2014.
url http://repositorio.ufsm.br/handle/1/3926
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