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

Autor(es)

Marques Cordeiro, Joao Manuel ^[1] ; Marcelino de Azevedo, Douglas Henrique ^[1] ; Machado Barretto, Tatiana Conceicao ^[1] ; Sambrano, Julio Ricardo ^[2]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS; v. 21, n. 1 2018.
• Citações Web of Science: 3

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 alpha-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 alpha-PbO₂ can be potentially more interesting for opto-electronic purposes than the beta polymorph. (AU)

• Processo FAPESP: 16/07476-9 - Nanotubos porosos de carbono e de semicondutores inorgânicos: uma abordagem computacional
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs