Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes

Autor(es)

Marana, Naiara L. ; Casassa, Silvia ; Sambrano, Julio R.

• Tipo de documento: Artigo Científico
• Fonte: MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS; v. 281, p. 7-pg., 2022-04-28.

Resumo

DFT simulations were used to investigate the piezoelectric response and changes of ZnO armchair and zigzag nanotubes induced by the adsorption of CO, CO2, and CH4 molecules. It is well known that piezoelectricity can change due to structural deformations that alter the polarizability. This effect can be used to create a gas sensor in which the signal is associated with changes in piezoelectricity intensity caused by adsorption-induced structural deformation. In the case of armchair nanotubes, piezoelectricity appears with the first adsorbed molecule and decreases as molecule concentration increases, reaching a value that is maintained even after the nanotube symmetry is restored. The zigzag's piezoelectricity grows as the concentration of gas molecules increases. In all cases, ZnO nanotubes turn out to be an efficient piezoelectric gas sensor, able to operate at low concentrations due to their high sensibility. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 19/12430-6 - Estudo computacional das propriedades de nanotubos multiwalled puros e funcionalizados
• Beneficiário: Naiara Letícia Marana
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 16/25500-4 - Funcionalização de nanotubos semicondutores via interface e adsorção de gases: uma abordagem computacional
• Beneficiário: Naiara Letícia Marana
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado