A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H2O Molecules |
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| Authors: | DUAN Man-Yi SHI Guo-Sheng WANG Chun-Lei ZHOU Li-Ping CHEN Xiang-Rong FANG Hai-Ping |
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| Affiliation: | 1. School of Physical Science and Technology, Sichuan University, Chengdu 610064, China;2. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;3. Department of Physics and Jiangsu Key Laboratory of Thin Films, Soochow University, Suzhou 215006, China |
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| Abstract: | ![]()
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 H2O molecules on the ZnO nanotube surface have been investigated. Our computational results demonstrate that the formation of hydrogen bonding between the H2O molecules and the ZnO nanotube, and adsorption energies of the H2O 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 H2O molecules adsorbed on its surface are calculated, the results of which showed that the H2O 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 H2O molecules by applying bias voltages. |
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| Keywords: | ZnO nanotube H2O molecule sensor density functional theory electron transport |
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