| Texto completo | |
| Autor(es): |
Marana, Naiara Leticia
;
Casassa, Silvia Maria
;
Sambrano, Julio Ricardo
Número total de Autores: 3
|
| 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: | 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 |
| 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 |
| Modalidade de apoio: | Bolsas no Exterior - Estágio de Pesquisa - Doutorado |
| 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: | 13/19713-7 - Estudo computacional do óxido de zinco puro e dopado com metais de transição: bulk, superfícies, interfaces e nanotubos |
| Beneficiário: | Naiara Letícia Marana |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |