Possibility of gas sensor based on C20 molecular devices

We theoretically investigate the possibility of diatomic gas detection (NO, CO, O2) by making use of the transport properties of the C20 molecular junctions. The calculations are performed by using nonequilibrium Green's function (NEGF) formalism in combination with density functional theory (D...

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Bibliographic Details
Published inPhysics letters. A Vol. 381; no. 21; pp. 1825 - 1830
Main Authors Zhao, Wenkai, Yang, Chuanlu, Zou, Dongqing, Sun, Zhaopeng, Ji, Guomin
Format Journal Article
LanguageEnglish
Published Elsevier B.V 09.06.2017
Subjects
C20 fullerene
First-principle
Gas adsorbate
Molecular sensor
Non-equilibrium Green's function
Non-equilibrium Green's function
First-principle
C20 fullerene
Gas adsorbate
Molecular sensor
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Summary:We theoretically investigate the possibility of diatomic gas detection (NO, CO, O2) by making use of the transport properties of the C20 molecular junctions. The calculations are performed by using nonequilibrium Green's function (NEGF) formalism in combination with density functional theory (DFT). In this work, we systematically study the most stable adsorption structural configurations, adsorption energy, and the transport properties on C20 molecular junctions with these diatomic gas molecules. It is found that NO and O2 gas molecule can be detected selectively. We suggest its possibility of nanosensors for highly sensitive and selective based on C20 molecular junction systems. •The most favorable adsorption site is investigated.•The mechanism of gas sensors is revealed.•NO and O2 gas molecules can be detected by C20 selectively.
ISSN:0375-9601
1873-2429
DOI:10.1016/j.physleta.2017.03.038