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

Author(s)

João Manuel Marques Cordeiro ^[1] ; Douglas Henrique Marcelino de Azevedo ^[2] ; Tatiana Conceição Machado Barretto ^[3] ; Julio Ricardo Sambrano ^[4]

Affiliation

^[1] Universidade Estadual Paulista. Faculdade de Ciências Naturais e Engenharia - Brasil

^[2] Universidade Estadual Paulista. Faculdade de Ciências Naturais e Engenharia - Brasil

^[3] Universidade Estadual Paulista. Faculdade de Ciências Naturais e Engenharia - Brasil

^[4] Universidade Estadual Paulista. Grupo de Modelagem e Simulação Molecular - Brasil

• Document type: Journal article
• Source: MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS; v. 21, n. 1 2017-12-18.

Abstract

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