Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3
Autor(a) principal: | |
---|---|
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 |
id |
UFRN_352a40bf73601d861461c64cda7e926f |
---|---|
oai_identifier_str |
oai:https://repositorio.ufrn.br:123456789/18620 |
network_acronym_str |
UFRN |
network_name_str |
Repositório Institucional da UFRN |
repository_id_str |
|
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 |
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 |
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 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Federal do Rio Grande do Norte |
dc.publisher.program.fl_str_mv |
Programa de Pós-Graduação em Física |
dc.publisher.initials.fl_str_mv |
UFRN |
dc.publisher.country.fl_str_mv |
BR |
dc.publisher.department.fl_str_mv |
Física da Matéria Condensada; Astrofísica e Cosmologia; Física da Ionosfera |
publisher.none.fl_str_mv |
Universidade Federal do Rio Grande do Norte |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UFRN instname:Universidade Federal do Rio Grande do Norte (UFRN) instacron:UFRN |
instname_str |
Universidade Federal do Rio Grande do Norte (UFRN) |
instacron_str |
UFRN |
institution |
UFRN |
reponame_str |
Repositório Institucional da UFRN |
collection |
Repositório Institucional da UFRN |
bitstream.url.fl_str_mv |
https://repositorio.ufrn.br/bitstream/123456789/18620/1/EdvanM_TESE.pdf https://repositorio.ufrn.br/bitstream/123456789/18620/6/EdvanM_TESE.pdf.txt https://repositorio.ufrn.br/bitstream/123456789/18620/7/EdvanM_TESE.pdf.jpg |
bitstream.checksum.fl_str_mv |
764b7a9d291d433b871e24f1776af89d b688e3e5fa567a6867658b9ce2e93263 8b25bbe11b6070faa93c1191e84901c6 |
bitstream.checksumAlgorithm.fl_str_mv |
MD5 MD5 MD5 |
repository.name.fl_str_mv |
Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN) |
repository.mail.fl_str_mv |
|
_version_ |
1814833028985257984 |