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The Finite-Size Effect on the Transport Properties in Edge-Modified 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 8, 1753-1759 p.Article in journal (Refereed) Published
Abstract [en]

The size-dependence on the electronic and transport properties of the molecular devices of the edge-modified graphene nanoribbon (GNR) slices is investigated using density-functional theory and Green's function theory. Two edge-modifying functional group pairs are considered. Energy gap is found in all the GNR slices. The gap shows an exponential decrease with increasing the slice size of two vertical orientations in the two edge terminated cases, respectively. The tunneling probability and the number of conducting channel decreases with increasing the GNR-slices size in the junctions. The results indicate that the acceptor-donor pair edge modulation can improve the quantum conductance and decrease the finite-size effect on the transmission capability of the GNR slice-based molecular devices.

Place, publisher, year, edition, pages
2011. Vol. 32, no 8, 1753-1759 p.
Keyword [en]
finite-size effect, edge modification, transmission probability
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-33224DOI: 10.1002/jcc.21760ISI: 000289429200027Scopus ID: 2-s2.0-79953742933OAI: oai:DiVA.org:kth-33224DiVA: diva2:415861
Note
QC 20110509Available from: 2011-05-09 Created: 2011-05-02 Last updated: 2017-12-11Bibliographically approved

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