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

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...

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Published in中国物理B：英文版 Vol. 26; no. 9; pp. 536 - 541
Main Author 李宗良 毕俊杰 刘然 衣晓华 傅焕俨 孙峰 魏明志 王传奎
Format Journal Article
LanguageEnglish
Published 01.08.2017
Subjects
分子吸附
单分子器件
吸附效应
密度泛函理论
气敏特性
电流曲线
负微分电导
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ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/26/9/098508

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Summary: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.
Bibliography:molecular device negative differential conductance（NDC） F2 adsorption gas-sensor effect
11-5639/O4
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.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/26/9/098508