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(Reference retrieved automatically from SciELO through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations

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Document type: Journal article

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. (AU)

FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/07476-9 - Porous nanotubes of carbon and inorganic semiconductors: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants