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dc.contributor.authorCordeiro, João Manuel Marques [UNESP]
dc.contributor.authorde Azevedo, Douglas Henrique Marcelino [UNESP]
dc.contributor.authorBarretto, Tatiana Conceição Machado [UNESP]
dc.contributor.authorSambrano, Julio Ricardo [UNESP]
dc.identifier.citationMaterials Research, v. 21, n. 1, 2018.
dc.description.abstractPbO2 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 a-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 a-PbO2 can be potentially more interesting for opto-electronic purposes than the ß polymorph.en
dc.relation.ispartofMaterials Research
dc.subjectDensity functional theory
dc.subjectLead dioxide
dc.subjectOptical band gap
dc.subjectTransparent conducting oxides
dc.titleConducting behavior of crystalline a-PbO2 as revealed by DFT calculationsen
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.description.affiliationFaculdade de Ciências Naturais e Engenharia Universidade Estadual Paulista - UNESP
dc.description.affiliationGrupo de Modelagem e Simulação Molecular Universidade Estadual Paulista - UNESP
dc.description.affiliationUnespFaculdade de Ciências Naturais e Engenharia Universidade Estadual Paulista - UNESP
dc.description.affiliationUnespGrupo de Modelagem e Simulação Molecular Universidade Estadual Paulista - UNESP
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