Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3

Detalhes bibliográficos
Autor(a) principal: Moreira, Edvan
Data de Publicação: 2011
Tipo de documento: Tese
Idioma: por
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/jspui/handle/123456789/18620
Resumo: In this work we present a study for the structural, electronic and optical properties, at ambient conditions of SrSnO3, SrxBa1xSnO3 (x = 0:2; 0:4; 0:6; 0:8) and BaSnO3 crystals, all of them member of perovskite-type earth stannates class, ASnO3. The theoretical model employed was based on the density functional theory (DFT), considering both the local density and the generalized gradient approximations, LDA-CAPZ and GGA-PBE (OPIUM), respectively. For orthorhombic SrSnO3, the electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are closed to the experimental measurements, and an indirect band gap E(S -> t )=1.97 eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. E ective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO3. The complex dielectric function and the optical absorption of SrSnO3 are sensitive to the plane of polarization of the incident light. The infrared spectrum between 100-600 cm-1 was obtained, with its main peaks being assigned, and a good agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO3 was achieved. For SrxBa1xSnO3 series, their electronic properties were investigated. The cubic Sr0:2Ba0:8SnO3 has an indirect band gap, while tetragonal Sr0:4Ba0:6SnO3, orthorhombic Sr0:6Ba0:4 SnO3 and Sr0:8Ba0:2SnO3 exhibit a direct band gap. The Kohn-Sham minimum electronic band gap oscillates of 2.62 eV (tetragonal Sr0:4Ba0:6SnO3, LDA) to 1.52 eV (orthorhombic Sr0:6Ba0:4Sn O3, LDA). The effective masses for holes and electrons were estimated, being anisotropic in the series. For cubic BaSnO3, the electronic band structure, density of states, dielectric function and optical absorption were calculated, as well as the infrared absorption spectra after computing the vibrational modes of the crystal at q = 0. Dielectric optical permittivities and polarizabilities at w = 0 and w = ∞ were also obtained. An indirect band gap E(R -> T) of 1.01 eV and 0.74 eV was achieved within the LDA-CAPZ and the GGA-PBE, respectively, which is smaller than the experimental data ( ≈ 3.1 eV). Effective masses of holes and electrons were estimated by parabolic tting along di erent directions at the valence band maximum and conduction band minimum, being highly isotropic for electrons and anisotropic for holes, allowing us to suggest that indirect gap cubic BaSnO3 is a semiconductor with potential for optoelectronic applications. The optical properties reveal a degree of isotropy for the crystal with respect to di erent polarization planes of incident light. The infrared spectrum between 100-600 cm-¹ was obtained, with its main peaks being assigned
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spelling Moreira, Edvanhttp://lattes.cnpq.br/9406912742121871http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4783172H5Azevedo, David Limahttp://lattes.cnpq.br/3892893860696339Henriques Neto, José de Mirandahttp://lattes.cnpq.br/0396226790771119Silva, Luciano Rodrigues dahttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4783310Y1Vasconcelos, Manoel Silva dehttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4728584D2Albuquerque, Eudenilson Lins de2015-03-03T15:16:25Z2015-02-252015-03-03T15:16:25Z2011-07-29MOREIRA, Edvan. Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3. 2011. 211 f. Tese (Doutorado em Física da Matéria Condensada; Astrofísica e Cosmologia; Física da Ionosfera) - Universidade Federal do Rio Grande do Norte, Natal, 2011.https://repositorio.ufrn.br/jspui/handle/123456789/18620In this work we present a study for the structural, electronic and optical properties, at ambient conditions of SrSnO3, SrxBa1xSnO3 (x = 0:2; 0:4; 0:6; 0:8) and BaSnO3 crystals, all of them member of perovskite-type earth stannates class, ASnO3. The theoretical model employed was based on the density functional theory (DFT), considering both the local density and the generalized gradient approximations, LDA-CAPZ and GGA-PBE (OPIUM), respectively. For orthorhombic SrSnO3, the electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are closed to the experimental measurements, and an indirect band gap E(S -> t )=1.97 eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. E ective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO3. The complex dielectric function and the optical absorption of SrSnO3 are sensitive to the plane of polarization of the incident light. The infrared spectrum between 100-600 cm-1 was obtained, with its main peaks being assigned, and a good agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO3 was achieved. For SrxBa1xSnO3 series, their electronic properties were investigated. The cubic Sr0:2Ba0:8SnO3 has an indirect band gap, while tetragonal Sr0:4Ba0:6SnO3, orthorhombic Sr0:6Ba0:4 SnO3 and Sr0:8Ba0:2SnO3 exhibit a direct band gap. The Kohn-Sham minimum electronic band gap oscillates of 2.62 eV (tetragonal Sr0:4Ba0:6SnO3, LDA) to 1.52 eV (orthorhombic Sr0:6Ba0:4Sn O3, LDA). The effective masses for holes and electrons were estimated, being anisotropic in the series. For cubic BaSnO3, the electronic band structure, density of states, dielectric function and optical absorption were calculated, as well as the infrared absorption spectra after computing the vibrational modes of the crystal at q = 0. Dielectric optical permittivities and polarizabilities at w = 0 and w = ∞ were also obtained. An indirect band gap E(R -> T) of 1.01 eV and 0.74 eV was achieved within the LDA-CAPZ and the GGA-PBE, respectively, which is smaller than the experimental data ( ≈ 3.1 eV). Effective masses of holes and electrons were estimated by parabolic tting along di erent directions at the valence band maximum and conduction band minimum, being highly isotropic for electrons and anisotropic for holes, allowing us to suggest that indirect gap cubic BaSnO3 is a semiconductor with potential for optoelectronic applications. The optical properties reveal a degree of isotropy for the crystal with respect to di erent polarization planes of incident light. The infrared spectrum between 100-600 cm-¹ was obtained, with its main peaks being assignedApresentamos neste trabalho um estudo das propriedades estruturais, eletrônicas e ópticas, em temperatura ambiente dos cristais de SrSnO3, SrxBa1xSnO3 (x = 0:2; 0:4; 0:6; 0:8) e BaSnO3, todos eles membros da classe das perovskitas do tipo estanatos terrosos, ASnO3. O nosso modelo teórico foi baseado na teoria do funcional da densidade (DFT) considerando as aproximações da densidade local e do gradiente generalizado, LDA-CAPZ e GGA-PBE (OPIUM), respectivamente. Para o SrSnO3 ortorômbico, foram calculadas a estrutura de bandas eletrônica, densidade de estados, função dielétrica complexa, absorção óptica e os espectros infravermelho e Raman. Os parâmetros de rede calculados estão próximos dos resultados experimentais, e um band gap indireto E(S !)=1.97 eV (2.27 eV) foi obtido dentro do nível GGA (LDA) de cálculo. As massas efetivas dos buraco e dos elétrons foram estimadas, sendo elas muito anisotrópicas em comparação com os resultados similares para o CaSnO3 ortorômbico. Além disso, nossos resultados mostram que a função dielétrica complexa e a absorção óptica do SrSnO3 são sensíveis ao plano de polarização da luz incidente. O espectro infravermelho entre 100{600 cm1 foi obtido, com seus principais picos sendo assinalados, e uma boa concordância dos resultados experimentais e teóricos do espectro Raman do SrSnO3 ortorômbico foram alcançados. Para a série SrxBa1xSnO3, as propriedades eletrônicas foram investigadas. O Sr0:2Ba0:8 SnO3 cúbico possui um band gap indireto, enquanto o Sr0:4Ba0:6SnO3 tetragonal, os ortorômbicos Sr0:6Ba0:4SnO3 e Sr0:8Ba0:2SnO3 exibem um band gap direto. O band gap eletrônico mìnimo de Kohn-Sham oscila de 2.62 eV (Sr0:4Ba0:6SnO3 tetragonal, LDA) até 1.52 eV (Sr0:6Ba0:4SnO3 ortorômbico, LDA). As massas efetivas de buracos e de elétrons foram estimadas, sendo anisotrópicas nas séries. vi Para o BaSnO3 cúbico, foram calculadas a estrutura de bandas eletrônica, densidade de estados, função dielétrica e absorção óptica, bem como o espectro infravermelho de absorção após computar os modos de vibração do cristal em q = 0. A permissividade óptica dielétrica e as polarizabilidades em ! = 0 e ! = 1 foram obtidas. Um band gap indireto E(R !) de 1.01 eV e 0.74 eV foi obtido com o LDA-CAPZ e o GGA-PBE, respectivamente, que é menor que o dado experimental (3.1 e V). As massas efetivas de buraco e de elétron foram estimadas através de um ajuste parabólico ao longo de diferentes direções no máximo da banda de valência e no mínimo da banda de condução, sendo muito isotrópico para elétrons e anisotrópico para buracos, permitindo-nos sugerir que o BaSnO3 cúbico de gap indireto é um semicondutor com potencial para aplicações optoeletrônicas. As propriedades ópticas revelaram um grau de isotropia para o cristal com respeito aos diferentes planos de polarização de luz incidente. O espectro infravermelho entre 100{600 cm 1 foi obtido, com seus principais picos sendo assinaladosCoordenação de Aperfeiçoamento de Pessoal de Nível Superiorapplication/pdfporUniversidade Federal do Rio Grande do NortePrograma de Pós-Graduação em FísicaUFRNBRFísica da Matéria Condensada; Astrofísica e Cosmologia; Física da IonosferaPropriedades estruturaisPropriedades optoeletrônicasSrSnO3Sr (x) Ba (1-x) SnO3 e BaSnO3Structural propertiesoptoelectronic propertiesSrSnO3, Sr (x) Ba (1-x) and SNO3 BaSnO3CNPQ::CIENCIAS EXATAS E DA TERRA::FISICAPropriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNORIGINALEdvanM_TESE.pdfapplication/pdf3369226https://repositorio.ufrn.br/bitstream/123456789/18620/1/EdvanM_TESE.pdf764b7a9d291d433b871e24f1776af89dMD51TEXTEdvanM_TESE.pdf.txtEdvanM_TESE.pdf.txtExtracted texttext/plain352511https://repositorio.ufrn.br/bitstream/123456789/18620/6/EdvanM_TESE.pdf.txtb688e3e5fa567a6867658b9ce2e93263MD56THUMBNAILEdvanM_TESE.pdf.jpgEdvanM_TESE.pdf.jpgIM Thumbnailimage/jpeg3296https://repositorio.ufrn.br/bitstream/123456789/18620/7/EdvanM_TESE.pdf.jpg8b25bbe11b6070faa93c1191e84901c6MD57123456789/186202017-11-02 15:12:22.312oai:https://repositorio.ufrn.br:123456789/18620Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2017-11-02T18:12:22Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.por.fl_str_mv Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
title Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
spellingShingle Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
Moreira, Edvan
Propriedades estruturais
Propriedades optoeletrônicas
SrSnO3
Sr (x) Ba (1-x) SnO3 e BaSnO3
Structural properties
optoelectronic properties
SrSnO3, Sr (x) Ba (1-x) and SNO3 BaSnO3
CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA
title_short Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
title_full Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
title_fullStr Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
title_full_unstemmed Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
title_sort Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
author Moreira, Edvan
author_facet Moreira, Edvan
author_role author
dc.contributor.authorID.por.fl_str_mv
dc.contributor.authorLattes.por.fl_str_mv http://lattes.cnpq.br/9406912742121871
dc.contributor.advisorID.por.fl_str_mv
dc.contributor.advisorLattes.por.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4783172H5
dc.contributor.referees1.pt_BR.fl_str_mv Azevedo, David Lima
dc.contributor.referees1ID.por.fl_str_mv
dc.contributor.referees1Lattes.por.fl_str_mv http://lattes.cnpq.br/3892893860696339
dc.contributor.referees2.pt_BR.fl_str_mv Henriques Neto, José de Miranda
dc.contributor.referees2ID.por.fl_str_mv
dc.contributor.referees2Lattes.por.fl_str_mv http://lattes.cnpq.br/0396226790771119
dc.contributor.referees3.pt_BR.fl_str_mv Silva, Luciano Rodrigues da
dc.contributor.referees3ID.por.fl_str_mv
dc.contributor.referees3Lattes.por.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4783310Y1
dc.contributor.referees4.pt_BR.fl_str_mv Vasconcelos, Manoel Silva de
dc.contributor.referees4ID.por.fl_str_mv
dc.contributor.referees4Lattes.por.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4728584D2
dc.contributor.author.fl_str_mv Moreira, Edvan
dc.contributor.advisor1.fl_str_mv Albuquerque, Eudenilson Lins de
contributor_str_mv Albuquerque, Eudenilson Lins de
dc.subject.por.fl_str_mv Propriedades estruturais
Propriedades optoeletrônicas
SrSnO3
Sr (x) Ba (1-x) SnO3 e BaSnO3
topic Propriedades estruturais
Propriedades optoeletrônicas
SrSnO3
Sr (x) Ba (1-x) SnO3 e BaSnO3
Structural properties
optoelectronic properties
SrSnO3, Sr (x) Ba (1-x) and SNO3 BaSnO3
CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA
dc.subject.eng.fl_str_mv Structural properties
optoelectronic properties
SrSnO3, Sr (x) Ba (1-x) and SNO3 BaSnO3
dc.subject.cnpq.fl_str_mv CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA
description In this work we present a study for the structural, electronic and optical properties, at ambient conditions of SrSnO3, SrxBa1xSnO3 (x = 0:2; 0:4; 0:6; 0:8) and BaSnO3 crystals, all of them member of perovskite-type earth stannates class, ASnO3. The theoretical model employed was based on the density functional theory (DFT), considering both the local density and the generalized gradient approximations, LDA-CAPZ and GGA-PBE (OPIUM), respectively. For orthorhombic SrSnO3, the electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are closed to the experimental measurements, and an indirect band gap E(S -> t )=1.97 eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. E ective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO3. The complex dielectric function and the optical absorption of SrSnO3 are sensitive to the plane of polarization of the incident light. The infrared spectrum between 100-600 cm-1 was obtained, with its main peaks being assigned, and a good agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO3 was achieved. For SrxBa1xSnO3 series, their electronic properties were investigated. The cubic Sr0:2Ba0:8SnO3 has an indirect band gap, while tetragonal Sr0:4Ba0:6SnO3, orthorhombic Sr0:6Ba0:4 SnO3 and Sr0:8Ba0:2SnO3 exhibit a direct band gap. The Kohn-Sham minimum electronic band gap oscillates of 2.62 eV (tetragonal Sr0:4Ba0:6SnO3, LDA) to 1.52 eV (orthorhombic Sr0:6Ba0:4Sn O3, LDA). The effective masses for holes and electrons were estimated, being anisotropic in the series. For cubic BaSnO3, the electronic band structure, density of states, dielectric function and optical absorption were calculated, as well as the infrared absorption spectra after computing the vibrational modes of the crystal at q = 0. Dielectric optical permittivities and polarizabilities at w = 0 and w = ∞ were also obtained. An indirect band gap E(R -> T) of 1.01 eV and 0.74 eV was achieved within the LDA-CAPZ and the GGA-PBE, respectively, which is smaller than the experimental data ( ≈ 3.1 eV). Effective masses of holes and electrons were estimated by parabolic tting along di erent directions at the valence band maximum and conduction band minimum, being highly isotropic for electrons and anisotropic for holes, allowing us to suggest that indirect gap cubic BaSnO3 is a semiconductor with potential for optoelectronic applications. The optical properties reveal a degree of isotropy for the crystal with respect to di erent polarization planes of incident light. The infrared spectrum between 100-600 cm-¹ was obtained, with its main peaks being assigned
publishDate 2011
dc.date.issued.fl_str_mv 2011-07-29
dc.date.accessioned.fl_str_mv 2015-03-03T15:16:25Z
dc.date.available.fl_str_mv 2015-02-25
2015-03-03T15:16:25Z
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dc.identifier.citation.fl_str_mv MOREIRA, Edvan. Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3. 2011. 211 f. Tese (Doutorado em Física da Matéria Condensada; Astrofísica e Cosmologia; Física da Ionosfera) - Universidade Federal do Rio Grande do Norte, Natal, 2011.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/jspui/handle/123456789/18620
identifier_str_mv MOREIRA, Edvan. Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3. 2011. 211 f. Tese (Doutorado em Física da Matéria Condensada; Astrofísica e Cosmologia; Física da Ionosfera) - Universidade Federal do Rio Grande do Norte, Natal, 2011.
url https://repositorio.ufrn.br/jspui/handle/123456789/18620
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publisher.none.fl_str_mv Universidade Federal do Rio Grande do Norte
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