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    Density Functional Theory Green's Function

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    Piet Veerman
    The electronic transport properties of a T-(x,y,z,w) molecular junction are investigated using density functional theory and non-equilibrium Green's function methods. Strong negative differential resistance is observed for a single T- molecule under negative and positive bias voltages, exhibiting a switch effect. However, a complex of two T- molecules shows only small negative differential resistance. The bias voltage significantly impacts the electronic distribution of frontier molecular orbitals, responsible for the observed negative differential resistance or switch behavior in the single molecule.

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    Density Functional Theory Green's Function

    Uploaded by

    Piet Veerman
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    The electronic transport properties of a T-(x,y,z,w) molecular junction are investigated using density functional theory and non-equilibrium Green's function methods. Strong negative differential resistance is observed for a single T- molecule under negative and positive bias voltages, exhibiting a switch effect. However, a complex of two T- molecules shows only small negative differential resistance. The bias voltage significantly impacts the electronic distribution of frontier molecular orbitals, responsible for the observed negative differential resistance or switch behavior in the single molecule.

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    The electronic transport properties of a T-(x,y,z,w) molecular junction are investigated using density functional theory and non-equilibrium Green's function methods. Strong negative differential resistance is observed for a single T- molecule under negative and positive bias voltages, exhibiting a switch effect. However, a complex of two T- molecules shows only small negative differential resistance. The bias voltage significantly impacts the electronic distribution of frontier molecular orbitals, responsible for the observed negative differential resistance or switch behavior in the single molecule.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    1 views1 page

    Density Functional Theory Green's Function

    Uploaded by

    Piet Veerman
    The electronic transport properties of a T-(x,y,z,w) molecular junction are investigated using density functional theory and non-equilibrium Green's function methods. Strong negative differential resistance is observed for a single T- molecule under negative and positive bias voltages, exhibiting a switch effect. However, a complex of two T- molecules shows only small negative differential resistance. The bias voltage significantly impacts the electronic distribution of frontier molecular orbitals, responsible for the observed negative differential resistance or switch behavior in the single molecule.

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    © All Rights Reserved
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    Abstract

    The electronic transport properties of T-

    (x, , 6, 11) molecular junction are investigated based on first-principle density functional
    theory and non-equilibrium Green's function method. Strong negative differential resistance
    (NDR) behavior is observed for T- molecule under negative and positive bias voltages, with
    an obvious switch effect for T-. However, only small NDR is shown for the complex of the
    two molecules. The projected device density of states, the spatial distribution of molecular
    orbitals, and the effect of transmission spectra under various bias voltages on the electronic
    transport properties are analyzed. The obvious effect of bias voltage on the changes in the
    electronic distribution of frontier molecular orbitals is responsible for the NDR or switch
    behavior. Therefore, different functional molecular devices can be obtained with different
    structures of T-.

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