Gas-sensor property of single-molecule device:F_2 adsorbing effect  

作　　者：李宗良 毕俊杰 刘然 衣晓华 傅焕俨 孙峰 魏明志 王传奎 

机构地区：[1]School of Physics and Electronics,Shandong Normal University [2]School of Materials Science and Engineering,Qilu University of Technology

出　　处：《Chinese Physics B》2017年第9期536-541,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11374195);the Taishan Scholar Project of Shandong Province,China;the Jinan Youth Science and Technology Star Project,China(Grant No.201406004)

摘　　要：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.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.

关 键 词：molecular device negative differential conductance（NDC） F2 adsorption gas-sensor effect 

分 类 号：O647.3[理学—物理化学] TP212[理学—化学]