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Chin. Phys. B, 2017, Vol. 26(9): 098508    DOI: 10.1088/1674-1056/26/9/098508

Gas-sensor property of single-molecule device: F2 adsorbing effect

Zong-Liang Li(李宗良)1, Jun-Jie Bi(毕俊杰)1, Ran Liu(刘然)1, Xiao-Hua Yi(衣晓华)1, Huan-Yan Fu(傅焕俨)1, Feng Sun(孙峰)1, Ming-Zhi Wei(魏明志)1,2, Chuan-Kui Wang(王传奎)1
1 School of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
2 School of Materials Science and Engineering, Qilu University of Technology, Jinan 250353, China
Abstract  The single thiolated arylethynylene molecule with 9,10-dihydroanthracene core (denoted as TADHA) possesses pronounced negative differential conductance (NDC) behavior at lower bias regime. The adsorption effects of F2 molecule on the current and NDC behavior of TADHA molecular junctions are studied by applying non-equilibrium Green's formalism combined with density functional theory. The numerical results show that the F2 molecule adsorbed on the benzene ring of TADHA molecule near the electrode can dramatically suppresses the current of TADHA molecular junction. When the F2 molecule adsorbed on the conjugated segment of 9,10-dihydroanthracene core of TADHA molecule, an obviously asymmetric effect on the current curves induces the molecular system showing apparent rectifier behavior. However, the current especially the NDC behavior have been significantly enlarged when F2 addition reacted with triple bond of TADHA molecule.
Keywords:  molecular device      negative differential conductance (NDC)      F2 adsorption      gas-sensor effect  
Received:  06 June 2017      Revised:  30 June 2017      Accepted manuscript online: 
PACS:  85.65.+h (Molecular electronic devices)  
  73.63.-b (Electronic transport in nanoscale materials and structures)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11374195), the Taishan Scholar Project of Shandong Province, China, and the Jinan Youth Science and Technology Star Project, China (Grant No. 201406004).
Corresponding Authors:  Zong-Liang Li     E-mail:

Cite this article: 

Zong-Liang Li(李宗良), Jun-Jie Bi(毕俊杰), Ran Liu(刘然), Xiao-Hua Yi(衣晓华), Huan-Yan Fu(傅焕俨), Feng Sun(孙峰), Ming-Zhi Wei(魏明志), Chuan-Kui Wang(王传奎) Gas-sensor property of single-molecule device: F2 adsorbing effect 2017 Chin. Phys. B 26 098508

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