A theoretical study of a single-walled ZnO nanotube as a sensor for H 2O molecules Article

cited authors

  • Duan, MY; Shi, GS; Wang, CL; Zhou, LP; Chen, XR; Fang, HP

fiu authors


  • We have studied the property of single-walled ZnO nanotubes with adsorbed water molecules, and theoretically designed a new sensor for detecting water molecules using single-walled ZnO nanotubes using a combination of density functional theory and the non-equilibrium Green's function method. Details of the geometric structures and adsorption energies of the H 2O molecules on the ZnO nanotube surface have been investigated. Our computational results demonstrate that the formation of hydrogen bonding between the H 2O molecules and the ZnO nanotube, and adsorption energies of the H 2O molecules on the ZnO nanotube are larger than the adsorption energies of other gas molecules present in the atmospheric environment. Moreover, the current-voltage curves of the ZnO nanotube with and without H 2O molecules adsorbed on its surface are calculated, the results of which showed that the H 2O molecules form stable adsorption configurations that could lead to the decrease in current. These results suggest that the single-walled ZnO nanotubes are able to detect and monitor the presence of H 2O molecules by applying bias voltages. © 2012 Chinese Physical Society and IOP Publishing Ltd.

publication date

  • August 1, 2012

Digital Object Identifier (DOI)

start page

  • 275

end page

  • 279


  • 58


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