The crystal facet-dependent gas sensing properties of ZnO nanosheets: Experimental and computational study

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• 作者：Jiaqiang Xu^a ; ^b ; ^{xujiaqiang@shu.edu.cn}Author Vitae ; Zhenggang Xue^aAuthor Vitae ; Nan Qin^bAuthor Vitae ; Zhixuan Cheng^aAuthor Vitae ; Qun Xiang^a ; Author Vitae
• 关键词：ZnO nanosheet ; Crystal facet ; Gas sensing mechanism ; Gas sensor ; Density functional theory
• 刊名：Sensors and Actuators B: Chemical
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：242
• 期：Complete
• 页码：148-157
• 全文大小：3478 K
• 卷排序：242

文摘

To clarify the fundamental question of how (0001) facet of ZnO exhibits a better gas sensing performance than (10 0) facet, we calculated the chemisorption energy of an oxygen molecule (O2) on different facets of ZnO by density functional theory. Our calculations show that the reduced energy is 1.0665 eV when the O2 molecule is chemically absorbed on the (0001) facet while 0.5233 eV on the (10 0) facet. The higher the reduced energy is, the stronger the chemisorption of oxygen will be. It is easier for the reactive (0001) facet to chemically absorb O2 molecules than it is for the (10 0) facet under the same conditions. It can well explain why ZnO nanostructure with more (0001) facets shows a superior gas sensing performance.