Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

Autor(es)

Marana, Naiara Leticia ; Casassa, Silvia Maria ; Sambrano, Julio Ricardo

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics; v. 485, p. 98-107, MAR 1 2017.
• Citações Web of Science: 7

Resumo

The influence of pressure on elastic, piezoelectric (total and clamped-ion contribution), dielectric constants, Infrared and Raman spectra, and topological properties of ZnO wurtzite structure was carried out via periodic DFT/B3LYP methodology. The computational simulation indicated that, as the pressure increases, the structufe becomes more rigid and an enhancement of the direct piezoelectric response along the z-direction was observed. Bader topological analysis and Hirshfeld-I charges showed a slight increase in the ionic character of Zn-O bond. Besides that, changes in the piezoelectric response are mainly due to the approach between Zn and O than to charge transfer phenomena among the two atoms. Pressure induces a sensitive displacement in the Infrared and Raman frequencies and a decrease of the E-2 mode. Nevertheless, the increase of pressure does not lead to a change in the semiconductor character, which proves that the ZnO support high pressures and can be applied in different devices. (C) 2017 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 16/07476-9 - Nanotubos porosos de carbono e de semicondutores inorgânicos: uma abordagem computacional
• Beneficiário: Julio Ricardo Sambrano
• Linha de fomento: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 13/19713-7 - Estudo computacional do óxido de zinco puro e dopado com metais de transição: bulk, superfícies, interfaces e nanotubos
• Beneficiário: Naiara Letícia Marana
• Linha de fomento: Bolsas no Brasil - Doutorado
• Processo FAPESP: 16/07954-8 - Estudo computacional do óxido de zinco puro e dopado com metais de transição: bulk, superfícies, interfaces e nanotubos
• Beneficiário: Naiara Letícia Marana
• Linha de fomento: Bolsas no Exterior - Estágio de Pesquisa - Doutorado