Contact position and width effect of graphene electrode on the electronic transport properties of dehydrobenzoannulenne molecule under bias

By applying nonequilibrium Greenʼs function formalism in combination with density functional theory, we have investigated the electronic transport properties of dehydrobenzoannulenne molecule attached to different positions of the zigzag graphene nanoribbons (ZGNRs) electrode. The different contact...

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Bibliographic Details
Published in:Physics letters. A 2014-01, Vol.378 (4), p.446-452
Main Authors: Zhao, Wen-kai, Ji, Guo-min, Liu, De-sheng
Format: Article
Language:English
Subjects:
Contact
Dehydrobenzoannulenne
Density functional theory
Electronic transport
Non-equilibrium Greenʼs function
Zigzag graphene nanoribbon
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Summary:By applying nonequilibrium Greenʼs function formalism in combination with density functional theory, we have investigated the electronic transport properties of dehydrobenzoannulenne molecule attached to different positions of the zigzag graphene nanoribbons (ZGNRs) electrode. The different contact positions are found to drastically turn the transport properties of these systems. The negative differential resistance (NDR) effect can be found when the ZGNRs electrodes are mirror symmetry under the xz midplane, and the mechanism of NDR has been explained. Moreover, parity limitation tunneling effect can be found in a certain symmetry two-probe system and it can completely destroy electron tunneling process. The present findings might be useful for the application of ZGNRs-based molecular devices. •We study the electronic transport properties of dehydrobenzoannulenne molecule.•Parity limitation tunneling effect is observed.•Negative differential resistance can be found in a certain system.
ISSN:0375-9601
1873-2429
DOI:10.1016/j.physleta.2013.12.006