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Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes

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Author(s):
Marana, Naiara L. ; Casassa, Silvia ; Sambrano, Julio R.
Total Authors: 3
Document type: Journal article
Source: MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS; v. 281, p. 7-pg., 2022-04-28.
Abstract

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)

FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
Grantee:Julio Ricardo Sambrano
Support Opportunities: Regular Research Grants
FAPESP's process: 19/12430-6 - Computational study of properties of pure and functionalized multiwalled nanotubes
Grantee:Naiara Letícia Marana
Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
FAPESP's process: 16/25500-4 - Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach
Grantee:Naiara Letícia Marana
Support Opportunities: Scholarships in Brazil - Post-Doctoral