1,990 research outputs found

    Thermal transport in 2D and 3D nanowire networks

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    We report on thermal transport properties in 2 and 3 dimensions interconnected nanowire networks (strings and nodes). The thermal conductivity of these nanostructures decreases in increasing the distance of the nodes, reaching ultra-low values. This effect is much more pronounced in 3D networks due to increased porosity, surface to volume ratio and the enhanced backscattering at 3D nodes compared to 2D nodes. We propose a model to estimate the thermal resistance related to the 2D and 3D interconnections in order to provide an analytic description of thermal conductivity of such nanowire networks; the latter is in good agreement with Molecular Dynamic results

    Cumulene Molecular Wire Conductance from First Principles

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    We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full self-consistent ab initio NEGF-DFT 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 metallic-like ballistic transport behavior. The reason is the high density of states in broad LUMO 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 from +1 to -1 V. Cumulene wires are therefore potential candidates for metallic connections in nanoelectronic applications.Comment: Accepted in Phys. Rev. B; 5 pages and 6 figure

    Nanodesign and Simulation Toward Nanoelectronic Devices

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    First Principles Study of Work Functions of Double Wall Carbon Nanotubes

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    Using first-principles density functional calculations, we investigated work functions (WFs) of thin double-walled nanotubes (DWNTs) with outer tube diameters ranging from 1nm to 1.5nm. The results indicate that work function change within this diameter range can be up to 0.5 eV, even for DWNTs with same outer diameter. This is in contrast with single-walled nanotubes (SWNTs) which show negligible WF change for diameters larger than 1nm. We explain the WF change and related charge redistribution in DWNTs using charge equilibration model (CEM). The predicted work function variation of DWNTs indicates a potential difficulty in their nanoelectronic device applications.Comment: 11 pages, 3 figures, to appear as rapid communication on Physical Review
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