Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Materials research (São Carlos. Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000100139 |
Resumo: | PbO2 is one material that has recently emerged as potential transparent conducting oxide for applications in the modern opto-electronic industry. In this work the electronic structure of the α-PbO2 polymorph has been investigated, aiming to contribute to the understanding of its high levels of conductivity. DFT calculations using B3LYP hybrid density functional and considering long range interactions among the atoms have been performed. A direct band gap of 0.90 eV has been found, compatible with high conductivity values. Although the stoichiometric material is somewhat transparent, the band structure indicates that appropriated modifications in the material Fermi level can be performed in order to decrease the absorption of light. Charge distribution plus overlap population analysis show that the material is predominantly ionic. The charge distribution throughout the material is strongly dependent on the crystal direction. Results suggest that α-PbO2 can be potentially more interesting for opto-electronic purposes than the β polymorph. |
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Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT CalculationsLead dioxidetransparent conducting oxidesdensity functional theoryoptical band gapPbO2 is one material that has recently emerged as potential transparent conducting oxide for applications in the modern opto-electronic industry. In this work the electronic structure of the α-PbO2 polymorph has been investigated, aiming to contribute to the understanding of its high levels of conductivity. DFT calculations using B3LYP hybrid density functional and considering long range interactions among the atoms have been performed. A direct band gap of 0.90 eV has been found, compatible with high conductivity values. Although the stoichiometric material is somewhat transparent, the band structure indicates that appropriated modifications in the material Fermi level can be performed in order to decrease the absorption of light. Charge distribution plus overlap population analysis show that the material is predominantly ionic. The charge distribution throughout the material is strongly dependent on the crystal direction. Results suggest that α-PbO2 can be potentially more interesting for opto-electronic purposes than the β polymorph.ABM, ABC, ABPol2018-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000100139Materials Research v.21 n.1 2018reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/1980-5373-mr-2017-0641info:eu-repo/semantics/openAccessCordeiro,João Manuel MarquesAzevedo,Douglas Henrique Marcelino deBarretto,Tatiana Conceição MachadoSambrano,Julio Ricardoeng2018-05-11T00:00:00Zoai:scielo:S1516-14392018000100139Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2018-05-11T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.none.fl_str_mv |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations |
title |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations |
spellingShingle |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations Cordeiro,João Manuel Marques Lead dioxide transparent conducting oxides density functional theory optical band gap |
title_short |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations |
title_full |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations |
title_fullStr |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations |
title_full_unstemmed |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations |
title_sort |
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations |
author |
Cordeiro,João Manuel Marques |
author_facet |
Cordeiro,João Manuel Marques Azevedo,Douglas Henrique Marcelino de Barretto,Tatiana Conceição Machado Sambrano,Julio Ricardo |
author_role |
author |
author2 |
Azevedo,Douglas Henrique Marcelino de Barretto,Tatiana Conceição Machado Sambrano,Julio Ricardo |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Cordeiro,João Manuel Marques Azevedo,Douglas Henrique Marcelino de Barretto,Tatiana Conceição Machado Sambrano,Julio Ricardo |
dc.subject.por.fl_str_mv |
Lead dioxide transparent conducting oxides density functional theory optical band gap |
topic |
Lead dioxide transparent conducting oxides density functional theory optical band gap |
description |
PbO2 is one material that has recently emerged as potential transparent conducting oxide for applications in the modern opto-electronic industry. In this work the electronic structure of the α-PbO2 polymorph has been investigated, aiming to contribute to the understanding of its high levels of conductivity. DFT calculations using B3LYP hybrid density functional and considering long range interactions among the atoms have been performed. A direct band gap of 0.90 eV has been found, compatible with high conductivity values. Although the stoichiometric material is somewhat transparent, the band structure indicates that appropriated modifications in the material Fermi level can be performed in order to decrease the absorption of light. Charge distribution plus overlap population analysis show that the material is predominantly ionic. The charge distribution throughout the material is strongly dependent on the crystal direction. Results suggest that α-PbO2 can be potentially more interesting for opto-electronic purposes than the β polymorph. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000100139 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000100139 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/1980-5373-mr-2017-0641 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
ABM, ABC, ABPol |
publisher.none.fl_str_mv |
ABM, ABC, ABPol |
dc.source.none.fl_str_mv |
Materials Research v.21 n.1 2018 reponame:Materials research (São Carlos. Online) instname:Universidade Federal de São Carlos (UFSCAR) instacron:ABM ABC ABPOL |
instname_str |
Universidade Federal de São Carlos (UFSCAR) |
instacron_str |
ABM ABC ABPOL |
institution |
ABM ABC ABPOL |
reponame_str |
Materials research (São Carlos. Online) |
collection |
Materials research (São Carlos. Online) |
repository.name.fl_str_mv |
Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR) |
repository.mail.fl_str_mv |
dedz@power.ufscar.br |
_version_ |
1754212672161710080 |