Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.chemphys.2017.02.001 http://hdl.handle.net/11449/178644 |
Resumo: | The influence of pressure on elastic, piezoelectric (total and clamped-ion contribution), dielectric constants, Infrared and Raman spectra, and topological properties of ZnO wurtzite structure was carried out via periodic DFT/B3LYP methodology. The computational simulation indicated that, as the pressure increases, the structure becomes more rigid and an enhancement of the direct piezoelectric response along the z-direction was observed. Bader topological analysis and Hirshfeld-I charges showed a slight increase in the ionic character of Zn–O bond. Besides that, changes in the piezoelectric response are mainly due to the approach between Zn and O than to charge transfer phenomena among the two atoms. Pressure induces a sensitive displacement in the Infrared and Raman frequencies and a decrease of the E2 mode. Nevertheless, the increase of pressure does not lead to a change in the semiconductor character, which proves that the ZnO support high pressures and can be applied in different devices. |
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Repositório Institucional da UNESP |
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Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculationsThe influence of pressure on elastic, piezoelectric (total and clamped-ion contribution), dielectric constants, Infrared and Raman spectra, and topological properties of ZnO wurtzite structure was carried out via periodic DFT/B3LYP methodology. The computational simulation indicated that, as the pressure increases, the structure becomes more rigid and an enhancement of the direct piezoelectric response along the z-direction was observed. Bader topological analysis and Hirshfeld-I charges showed a slight increase in the ionic character of Zn–O bond. Besides that, changes in the piezoelectric response are mainly due to the approach between Zn and O than to charge transfer phenomena among the two atoms. Pressure induces a sensitive displacement in the Infrared and Raman frequencies and a decrease of the E2 mode. Nevertheless, the increase of pressure does not lead to a change in the semiconductor character, which proves that the ZnO support high pressures and can be applied in different devices.Modeling and Molecular Simulations Group São Paulo State University UNESPTheoretical Group of Chemistry Chemistry Department Torino UniversityModeling and Molecular Simulations Group São Paulo State University UNESPUniversidade Estadual Paulista (Unesp)Torino UniversityMarana, Naiara Letícia [UNESP]Casassa, Silvia MariaSambrano, Julio Ricardo [UNESP]2018-12-11T17:31:28Z2018-12-11T17:31:28Z2017-03-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article98-107application/pdfhttp://dx.doi.org/10.1016/j.chemphys.2017.02.001Chemical Physics, v. 485-486, p. 98-107.0301-0104http://hdl.handle.net/11449/17864410.1016/j.chemphys.2017.02.0012-s2.0-850123033602-s2.0-85012303360.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengChemical Physics0,580info:eu-repo/semantics/openAccess2024-04-29T14:59:53Zoai:repositorio.unesp.br:11449/178644Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-04-29T14:59:53Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations |
title |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations |
spellingShingle |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations Marana, Naiara Letícia [UNESP] |
title_short |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations |
title_full |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations |
title_fullStr |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations |
title_full_unstemmed |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations |
title_sort |
Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations |
author |
Marana, Naiara Letícia [UNESP] |
author_facet |
Marana, Naiara Letícia [UNESP] Casassa, Silvia Maria Sambrano, Julio Ricardo [UNESP] |
author_role |
author |
author2 |
Casassa, Silvia Maria Sambrano, Julio Ricardo [UNESP] |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Torino University |
dc.contributor.author.fl_str_mv |
Marana, Naiara Letícia [UNESP] Casassa, Silvia Maria Sambrano, Julio Ricardo [UNESP] |
description |
The influence of pressure on elastic, piezoelectric (total and clamped-ion contribution), dielectric constants, Infrared and Raman spectra, and topological properties of ZnO wurtzite structure was carried out via periodic DFT/B3LYP methodology. The computational simulation indicated that, as the pressure increases, the structure becomes more rigid and an enhancement of the direct piezoelectric response along the z-direction was observed. Bader topological analysis and Hirshfeld-I charges showed a slight increase in the ionic character of Zn–O bond. Besides that, changes in the piezoelectric response are mainly due to the approach between Zn and O than to charge transfer phenomena among the two atoms. Pressure induces a sensitive displacement in the Infrared and Raman frequencies and a decrease of the E2 mode. Nevertheless, the increase of pressure does not lead to a change in the semiconductor character, which proves that the ZnO support high pressures and can be applied in different devices. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-03-01 2018-12-11T17:31:28Z 2018-12-11T17:31:28Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.chemphys.2017.02.001 Chemical Physics, v. 485-486, p. 98-107. 0301-0104 http://hdl.handle.net/11449/178644 10.1016/j.chemphys.2017.02.001 2-s2.0-85012303360 2-s2.0-85012303360.pdf |
url |
http://dx.doi.org/10.1016/j.chemphys.2017.02.001 http://hdl.handle.net/11449/178644 |
identifier_str_mv |
Chemical Physics, v. 485-486, p. 98-107. 0301-0104 10.1016/j.chemphys.2017.02.001 2-s2.0-85012303360 2-s2.0-85012303360.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Chemical Physics 0,580 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
98-107 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1799965471734235136 |