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Transport Properties of Graphene Nanoribbon-Based Molecular Devices
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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2011 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 32, no 4, 737-741 p.Article in journal (Refereed) Published
Abstract [en]

The electronic and transport properties of an edge-modified prototype graphene nanoribbon (GNR) slice are investigated using density functional theory and Green's function theory. Two decorating functional group pairs are considered, such as hydrogen-hydrogen and NH2-NO2 with NO2 and NH2 serving as a donor and an acceptor, respectively. The molecular junctions consist of carbon-based GNR slices sandwiched between Au electrodes. Nonlinear I-V curves and quantum conductance have been found in all the junctions. With increasing the source-drain bias, the enhancement of conductance is quantized. Several key factors determining the transport properties such as the electron transmission probabilities, the density of states, and the component of Frontier molecular orbitals have been discussed in detail. It has been shown that the transport properties are sensitive to the edge type of carbon atoms. We have also found that the accepter-donor functional pairs can cause orders of magnitude changes of the conductance in the junctions.

Place, publisher, year, edition, pages
2011. Vol. 32, no 4, 737-741 p.
Keyword [en]
quantum conductance, edge modification, electron transmission probability, density of states
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-31332DOI: 10.1002/jcc.21676ISI: 000287551100017Scopus ID: 2-s2.0-79251511971OAI: oai:DiVA.org:kth-31332DiVA: diva2:404582
Note
QC 20110317Available from: 2011-03-17 Created: 2011-03-14 Last updated: 2017-12-11Bibliographically approved

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