Change search
ReferencesLink to record
Permanent link

Direct link
Transport Properties of Graphene Nanoribbon-Based Molecular Devices
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
Show others and affiliations
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
URN: urn:nbn:se:kth:diva-31332DOI: 10.1002/jcc.21676ISI: 000287551100017ScopusID: 2-s2.0-79251511971OAI: diva2:404582
QC 20110317Available from: 2011-03-17 Created: 2011-03-14 Last updated: 2011-03-17Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Jiang, Jun
By organisation
Theoretical Chemistry
In the same journal
Journal of Computational Chemistry
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 21 hits
ReferencesLink to record
Permanent link

Direct link