A computational study on the experimentally observed sensitivity of Ga-doped ZnO nanocluster toward CO gas |
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| Affiliation: | 1. Physics Department, Faculty of Science and Science Education, School of Science, University of Sulaimani, Kurdistan Region, Iraq;2. Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland;3. Department of Mechanical Engineering, National United University, 1, Lienda, Miaoli 36003, Taiwan;4. School of Science and Engineering, Reykjavik University, Menntavegur 1, IS-101 Reykjavik, Iceland;1. College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018, China;2. College of Optical and Electronic technology, China Jiliang University, Hangzhou, 310018, China;1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;2. School of Physics, Shandong University, Jinan 250100, China;1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;2. Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China;1. School of Mechanical Engineering, Hebei University of Technology, Tianjin 300130, PR China;2. Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, PR China |
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| Abstract: | Metal doped ZnO nanostructures have attracted extensive attention as chemical sensors for toxic gases. An experimental study has previously shown that Ga-doped ZnO nanostructures significantly show a higher electronic response than the undoped sample toward CO gas. Here, the electronic sensitivity of pristine and Ga-doped ZnO nanoclusters to CO gas is explored using density functional theory computations (at B3LYP, PBE, M06-2X, and ωB97XD levels). Our results reproduce and clarify the electrical behavior which has been observed experimentally from the ZnO nanoparticles after the exposure to CO gas. We showed that the calculated change of HOMO-LUMO gap may be a proper index for the change of electrical conductance which is measurable experimentally. It was found that, in contrast to the pristine ZnO nanocluster, the electronic properties of Ga-doped cluster are sharply sensitive to the presence of CO gas which is in good accordance with the results of the experimental study. |
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| Keywords: | Nanostructures Ab initio calculations Electrical properties Sensor |
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