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  • AIP Publishing  (3)
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  • AIP Publishing  (3)
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  • 1
    Online Resource
    Online Resource
    AIP Publishing ; 2013
    In:  The Journal of Chemical Physics Vol. 138, No. 15 ( 2013-04-21)
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 138, No. 15 ( 2013-04-21)
    Abstract: We design isolated molecular nanowires composed of thiophene oligomers sandwiched between two one-dimensional gold electrodes. Electronic transport through the molecular junctions with two interface geometries is studied by performing the first principles calculations based on density functional theory and nonequilibrium Green's function. The current–voltage (I–V) curves of the molecular wires display an unexpected negative differential resistance and rectifying behaviors along with the oscillation effects, different from other theoretical and experimental studies about the analogous thiophene devices. The significant difference is attributed to the design of the one-dimensional gold electrodes with large enough vacuum layer in transverse direction in order to suppress the interaction between wires. Such transport behaviors indicate that the thiophene molecular device would be an important candidate in future molecular electronics.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2013
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    In: AIP Advances, AIP Publishing, Vol. 6, No. 2 ( 2016-02-01)
    Abstract: By performing first-principle quantum transport calculation, the spin-dependent transport properties of zigzag-edged bilayer graphene nanoribbon based devices are investigated. There are four kinds of structures with different stacking sequences and treatment of dangling bonds considered in our work. It is shown that the devices are perfect spin-filters with extremely large spin polarization as well as substantial negative differential resistance effects, which are affected by the stacking sequences and edge structures. All these phenomena can be explained by the spin-resolved local density of states and the tranmission spectra.
    Type of Medium: Online Resource
    ISSN: 2158-3226
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2016
    detail.hit.zdb_id: 2583909-3
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  • 3
    Online Resource
    Online Resource
    AIP Publishing ; 2015
    In:  Applied Physics Letters Vol. 107, No. 25 ( 2015-12-21)
    In: Applied Physics Letters, AIP Publishing, Vol. 107, No. 25 ( 2015-12-21)
    Abstract: We propose a magnetic molecular junction consisting of a single-molecule magnet Fe4 connected two graphene electrodes and investigate transport properties, using the nonequilibrium Green's function method in combination with spin-polarized density-functional theory. The results show that the device can be used as a nearly perfect spin filter with efficiency approaching 100%. Our calculations provide crucial microscopic information how the four iron cores of the chemical structure are responsible for the spin-resolved transmissions. Moreover, it is also found that the device behaves as a highly efficient spin valve, which is an excellent candidate for spintronics of molecular devices. The idea of combining single-molecule magnets with graphene provides a direction in designing a new class of molecular spintronic devices.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    RVK:
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2015
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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