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Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations
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| Author(s): |
Marana, Naiara Leticia
;
Casassa, Silvia Maria
;
Sambrano, Julio Ricardo
Total Authors: 3
|
| Document type: | Journal article |
| Source: | Chemical Physics; v. 485, p. 98-107, MAR 1 2017. |
| Web of Science Citations: | 7 |
| Abstract | |
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) | |
| FAPESP's process: | 13/19713-7 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes |
| Grantee: | Naiara Letícia Marana |
| Support type: | Scholarships in Brazil - Doctorate |
| 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 |
| FAPESP's process: | 16/07954-8 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes |
| Grantee: | Naiara Letícia Marana |
| Support type: | Scholarships abroad - Research Internship - Doctorate |
| 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 |