Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 14 of 14 for “"Molecular junction"”.
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Energy and heat transport in molecules
… and boundary conductance of the various molecular junctions using the Fermi's golden rule type of theoretical, computational arrangements. The studied systems have a wide range of advanced technological application. The quantification of the energy rectification and origin of the energy …
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Quantum transport through conjugated organic molecular junctions
… the electronic transport properties of junctions consisting of a scattering region such as a nanoscale object or molecule connected to electrodes is the central basis for future nano and molecular scale applications. In this thesis, I shall discuss the theoretical methods needed to …
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Correlated electron transport across atomic and molecular tunnel junctions
… electronics on an atomic scale increases. A molecular junction consists of a molecule connected to to metal electrodes via linker molecules and may be thought of as the prototype system for electronics on a few nanometre length scale. For charge transport calculations such systems are usually …
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Real time density functional simulations of quantum scale conductance
… through single molecules by subjecting a molecular junction to a time dependent potential and propagating the electronic state in real time using time-dependent density functional theory (TDDFT). This is in contrast with the more common steady-state nonequilibrium Green's function (NEGF) …
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Electrical characterization of large-area donor-acceptor molecular junctions
… donor – bridge – acceptor large-area monolayer molecular junctions show current rectification. Langmuir-Blodgett deposition onto thermally evaporated gold yielded four out of the five monolayers. The fifth system was as a monolayer formed by self-assembly onto template-stripped gold. Of the four …
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Quantum Theory of Electron Transport Through Photo-Synthetic Porphyrins
… thermoelectric properties of various families of molecular junction of metalloporphryins Two main techniques will be included in the theoretical approach; Density Functional Theory, which is implemented in the SIESTA code, and the Green’s function formalism of electron transport (Chapter 2), which …
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Quantum theory of sensing and thermoelectricity in molecular nanostructures
… the electronic and thermoelectric properties of molecular junction single organic molecules: They include perylene Bisimide (PBIs), naphthalenediimide (NDI), metallo-porphryins and a large set of symmetric and asymmetric molecules. Two main techniques will be included in the theoretical approach, …
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Biasing Plasmonic Nanocavities
Molecular electronics promises a new generation of ultralow-energy information technologies, based around functional molecular junctions where two electrodes are bridged by just a few molecules. How molecules exactly behave in a real junction however is still not well understood, since interactions …
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Single molecule conductance spectroscopy: probing the gold-bio interface at the atomic scale
… linker for forming stable single gold molecule junctions, which present several distinct configurations and reproducible electrical characteristics. We then examine the resulting conductance signatures and identify corresponding binding geometries, which involve up to four imidazole molecules …
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Electronic properties of nano and molecular quantum devices
… new insights into the electronic properties of molecular junctions. Different families of molecules were studied using a combination of density functional theory (DFT) and non-equilibrium Green’s function formalism of transport theory. The main results of this thesis are as follows: A quantum …
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Theory of molecular-scale transport in graphene nanojunctions
A molecular junction consists of a single molecule or self-assembled monolayer (SAM) placed between two electrodes. It has varieties of functionalities due to quantum interference in nanoscale. Although there exist issues, advantages could still appeal to scientists who wish to investigate …
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Theory of Charge and Heat Transport Mechanisms in Nanodevices
… effects on the charge transport behaviour of molecular junctions. Such effects, induced by molecular vibrations, solvent or other environmental effects, play a crucial role in many physical setups, but are difficult to simulate explicitly. We apply the Landauer-B\"uttiker probe technique, a …
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Chemical approaches to the improved performance of nanoelectronic devices
… examined as candidate components for bistable molecular junctions. Specifically, Co[(pyrazolyl)3BC6H4R]2, where R = Br, CO2H, CH2OH, CHO, thiazolidine, and CH2NH(CH2)2SH were synthesized. Despite being high spin and paramagnetic, the CoTp2 species are robust enough to tolerate a variety of …