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Interference effects in phtalocyanine controlled by H-H tautomerization: Potential two-terminal unimolecular electronic switch
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Department of Microtechnology and Nanoscience-MC2, Chalmers University of Technology.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 84, no 16, 165437- p.Article in journal (Refereed) Published
Abstract [en]

We investigate the electrical transport properties of two hydrogen tautomer configurations of phthalocyanine (H2Pc) connected to cumulene and gold leads. Hydrogen tautomerization affects the electronic state of H2Pc by switching the character of molecular orbitals with the same symmetry close to the Fermi level. The near degeneracy between the HOMO and HOMO-1 leads to pronounced interference effects, causing a large change in current for the two tautomer configurations, especially in the low-bias regime. Two types of planar junctions are considered: cumulene-H2Pc-cumulene and gold-H2Pc-gold. Both demonstrate a prominent difference in molecular conductance between ON and OFF states. In addition, junctions with gold leads show pronounced negative differential resistance (NDR) at high bias voltage, as well as weak NDR at intermediate bias.

Place, publisher, year, edition, pages
2011. Vol. 84, no 16, 165437- p.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-160466DOI: 10.1103/PhysRevB.84.165437ISI: 000296371200009OAI: oai:DiVA.org:uu-160466DiVA: diva2:451132
Projects
KoF U3MEC
Available from: 2011-10-24 Created: 2011-10-24 Last updated: 2017-12-08Bibliographically approved
In thesis
1. Molecular Electronics: Insight from Ab-Initio Transport Simulations
Open this publication in new window or tab >>Molecular Electronics: Insight from Ab-Initio Transport Simulations
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
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.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2011. 67 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 875
Keyword
Molecular Electronics, Ab Initio, DNA Sequencing, Nanoscience, Graphene
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-160474 (URN)978-91-554-8208-4 (ISBN)
Public defence
2011-12-08, Å80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2011-11-17 Created: 2011-10-24 Last updated: 2014-01-27Bibliographically approved

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Prasongkit, JariyaneeGrigoriev, AntonAhuja, Rajeev

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