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Cumulene molecular wire conductance from first principles
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
2010 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, nr 11, s. 115404-Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S-2-cumulene-S-2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full self-consistent ab initio nonequilibrium Green's function density-functional theory methods under external bias. The conductance of the cumulene wires shows oscillatory behavior depending on the number of carbon atoms (double bonds). Among all conjugated oligomers, we find that cumulene wires with odd number of carbon atoms yield the highest conductance with metalliclike ballistic transport behavior. The reason is the high density of states in broad lowest unoccupied molecular orbital levels spanning the Fermi level of the electrodes. The transmission spectrum and the conductance depend only weakly on applied bias, and the IVC is nearly linear over a bias region of +/- 1 V. Cumulene wires are therefore potential candidates for metallic connections in nanoelectronic applications.

Ort, förlag, år, upplaga, sidor
2010. Vol. 81, nr 11, s. 115404-
Nationell ämneskategori
Fysik Teknik och teknologier
Identifikatorer
URN: urn:nbn:se:uu:diva-137108DOI: 10.1103/PhysRevB.81.115404ISI: 000276248800117OAI: oai:DiVA.org:uu-137108DiVA, id: diva2:377892
Tillgänglig från: 2010-12-15 Skapad: 2010-12-15 Senast uppdaterad: 2017-12-11Bibliografiskt granskad
Ingår i avhandling
1. Molecular Electronics: Insight from Ab-Initio Transport Simulations
Öppna denna publikation i ny flik eller fönster >>Molecular Electronics: Insight from Ab-Initio Transport Simulations
2011 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
Abstract [en]

This thesis presents the theoretical studies of electronic transport in molecular electronic devices. Such devices have been proposed and investigated as a promising new approach that complements conventional silicon-based electronics. To design and fabricate future nanoelectronic devices, it is essential to understand the conduction mechanism at a molecular or atomic level. Our approach is based on the non-equilibrium Green's function method (NEGF) combined with density functional theory (DFT). We apply the method to study the electronic transport properties of two-probe systems consisting of molecules or atomic wires sandwiched between leads. A few molecular electronic devices are characterized; namely, conducting molecular wires, molecular switches and molecular recognition sensors. The considered applications are interconnection of different nanoelectronic units with cumulene molecular wires; adding switching functionality to the molecular connectors by applying stress to the CNT-cumulene-CNT junction or by introducing phthalocyanine unit; sensing of individual nucleotides, e.g., for DNA sequencing applications. The obtained results provide useful insights into the electron transport properties of molecules. Several interesting and significant features are analyzed and explained in particular such as, level pinning, negative differential resistance, interfering of conducting channels etc.

Ort, förlag, år, upplaga, sidor
Uppsala: Acta Universitatis Upsaliensis, 2011. s. 67
Serie
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 875
Nyckelord
Molecular Electronics, Ab Initio, DNA Sequencing, Nanoscience, Graphene
Nationell ämneskategori
Den kondenserade materiens fysik
Forskningsämne
Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik
Identifikatorer
urn:nbn:se:uu:diva-160474 (URN)978-91-554-8208-4 (ISBN)
Disputation
2011-12-08, Å80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (Engelska)
Opponent
Handledare
Tillgänglig från: 2011-11-17 Skapad: 2011-10-24 Senast uppdaterad: 2014-01-27Bibliografiskt granskad

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