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

Conducting Behavior of Crystalline alpha-pbo(2) as Revealed by DFT Calculations

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Author(s):
Marques Cordeiro, Joao Manuel [1] ; Marcelino de Azevedo, Douglas Henrique [1] ; Machado Barretto, Tatiana Conceicao [1] ; Sambrano, Julio Ricardo [2]
Total Authors: 4
Affiliation:
[1] Univ Estadual Paulista UNESP, Fac Ciencias Nat & Engn, BR-15385000 Ilha Solteira, SP - Brazil
[2] Univ Estadual Paulista UNESP, Grp Modelagem & Simulacao Mol, BR-17033360 Ilha Solteira, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS; v. 21, n. 1 2018.
Web of Science Citations: 0
Abstract

PbO<sub>2</sub> 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 alpha-PbO<sub>2</sub> 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 alpha-PbO<sub>2</sub> can be potentially more interesting for opto-electronic purposes than the beta polymorph. (AU)

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
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