Molecular Electronics: Insight from Ab-Initio Transport Simulations
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
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.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 875
Molecular Electronics, Ab Initio, DNA Sequencing, Nanoscience, Graphene
Condensed Matter Physics
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-160474ISBN: 978-91-554-8208-4OAI: oai:DiVA.org:uu-160474DiVA: diva2:451150
2011-12-08, Å80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Paulsson, Magnus, Assoc. Prof.
Ahuja, Rajeev, Prof.
List of papers