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Current rectification in molecular junctions produced by local potential fields

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Current rectification in molecular junctions produced by local potential fields. / Kostyrko, Tomasz; Garcia-Suarez, Victor M.; Lambert, Colin J.; Bulka, Bogdan R.

In: Physical review B, Vol. 81, No. 8, 085308, 02.2010, p. -.

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Kostyrko, Tomasz ; Garcia-Suarez, Victor M. ; Lambert, Colin J. ; Bulka, Bogdan R. / Current rectification in molecular junctions produced by local potential fields. In: Physical review B. 2010 ; Vol. 81, No. 8. pp. -.

Bibtex

@article{1ad797dab26e4f6db03417b3b5ad418e,
title = "Current rectification in molecular junctions produced by local potential fields",
abstract = "The transport properties of an octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density-functional theory (DFT) and nonequilibrium Green's functions. It is shown that a symmetric molecule can turn into a diode under influence of a local electric field created by an external charged probe. The origin of the asymmetry of the current-voltage (I-V) dependence is traced back to the appearance of a probe-induced quasilocal state in the pseudogap of the ODT molecule. The induced state affects electron transport provided it is close to the Fermi level of the leads. An asymmetric placement of the charged probe along the alkane chain makes the induced quasilocal state in the energy gap very sensitive to the bias voltage and results in rectification of the current. The results based on DFT are supported by independent calculations using a simple one-particle model Hamiltonian.",
author = "Tomasz Kostyrko and Garcia-Suarez, {Victor M.} and Lambert, {Colin J.} and Bulka, {Bogdan R.}",
year = "2010",
month = feb,
doi = "10.1103/PhysRevB.81.085308",
language = "English",
volume = "81",
pages = "--",
journal = "Physical Review B: Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "8",

}

RIS

TY - JOUR

T1 - Current rectification in molecular junctions produced by local potential fields

AU - Kostyrko, Tomasz

AU - Garcia-Suarez, Victor M.

AU - Lambert, Colin J.

AU - Bulka, Bogdan R.

PY - 2010/2

Y1 - 2010/2

N2 - The transport properties of an octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density-functional theory (DFT) and nonequilibrium Green's functions. It is shown that a symmetric molecule can turn into a diode under influence of a local electric field created by an external charged probe. The origin of the asymmetry of the current-voltage (I-V) dependence is traced back to the appearance of a probe-induced quasilocal state in the pseudogap of the ODT molecule. The induced state affects electron transport provided it is close to the Fermi level of the leads. An asymmetric placement of the charged probe along the alkane chain makes the induced quasilocal state in the energy gap very sensitive to the bias voltage and results in rectification of the current. The results based on DFT are supported by independent calculations using a simple one-particle model Hamiltonian.

AB - The transport properties of an octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density-functional theory (DFT) and nonequilibrium Green's functions. It is shown that a symmetric molecule can turn into a diode under influence of a local electric field created by an external charged probe. The origin of the asymmetry of the current-voltage (I-V) dependence is traced back to the appearance of a probe-induced quasilocal state in the pseudogap of the ODT molecule. The induced state affects electron transport provided it is close to the Fermi level of the leads. An asymmetric placement of the charged probe along the alkane chain makes the induced quasilocal state in the energy gap very sensitive to the bias voltage and results in rectification of the current. The results based on DFT are supported by independent calculations using a simple one-particle model Hamiltonian.

U2 - 10.1103/PhysRevB.81.085308

DO - 10.1103/PhysRevB.81.085308

M3 - Journal article

VL - 81

SP - -

JO - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

IS - 8

M1 - 085308

ER -