Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling

Pitié, Sylvain; Seydou, Mahamadou; Dappe, Yannick J.; Martin, Pascal; Maurel, François; Lacroix, Jean

doi:10.1016/j.cplett.2021.139273

Cited by 5 publications

(6 citation statements)

References 48 publications

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“…Then, we optimized the corresponding geometry until the forces went below 0.1 eV/Å. Also, we used a nonequilibrium Green function (NEGF) formalism within a fast Fisher-Lee approach 57 to determine the electronic transmission and the corresponding conductance of the MJs.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Asymmetric Effect on the Length Dependence of Oligo(Phenylene ethynylene)-Based Molecular Junctions

et al. 2022

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It is well known that the electrical conductance of molecular junctions in the tunneling regime varies exponentially with the length of the molecular backbone. This behavior is strongly influenced by anchoring groups, which connect the molecular backbone to the electrodes and locate the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) resonances with respect to the Fermi level. Nevertheless, most of the studies have been performed on symmetric junctions, namely, using the same electrodes and anchoring groups at both sides of the junctions. Only recently, there have been some reports detailing the influence of introducing asymmetry into single-molecule junctions, using different contacts or different anchoring groups at either end of the molecular bridge. These studies have revealed that such junction asymmetry strongly impacts electrical characteristics. In this study, Au and graphene electrodes were used to provide asymmetry to a single-molecule junction. The conductance and length dependence of amine and methyl sulfide-terminated oligo(phenylene ethynylene) have been determined experimentally and theoretically. The impact of introducing this asymmetry has been quantified by comparing the conductance and β values of oligo(phenylene ethynylene) (OPE)-based molecules within Au/Au electrodes and Au/graphene junctions, respectively. Our results show that the introduction of a graphene electrode leads to lower conductance values and attenuation factors, similar to what has been previously observed in alkane chains. This is attributed to a shift of the electronic molecular levels toward the Fermi level, mainly driven by acetylene groups linking adjacent phenyl groups.

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Section: ■ Experimental Sectionmentioning

confidence: 99%

Asymmetric Effect on the Length Dependence of Oligo(Phenylene ethynylene)-Based Molecular Junctions

et al. 2022

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“…Here, the Fermi level is determined as the minimum of the density of states (DOS) between the HOMO and LUMO levels. 61 This determination is obviously not perfect, but has been found to give results in rather good agreement with the experiment. 61…”

Section: Methodsmentioning

confidence: 76%

“…61 This determination is obviously not perfect, but has been found to give results in rather good agreement with the experiment. 61…”

Section: Methodsmentioning

confidence: 76%

“…Finally, we determine the electronic transmission and conductance by using a non-equilibrium green function (NEGF) formalism within a fast Fisher-Lee approach. 61 As is well-known, the determination of the Fermi level is of crucial importance for electronic transport calculations in molecular junctions. Here, it is even more important in the case of meta junctions, since the position of the DQI dip with respect to the Fermi level changes the value of the calculated conductance dramatically.…”

Section: Methodsmentioning

confidence: 99%

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Destructive quantum interference in meta-oligo(phenyleneethynylene) molecular wires with gold–graphene heterojunctions

Fan,

Tao,

Pitié

et al. 2024

Nanoscale

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“…48 The electronic transport properties of the molecular junctions have been determined using a local implementation of the Fisher−Lee formalism, based on non-equilibrium Green's function (NEGF) formalism. 49,50 ■ ASSOCIATED CONTENT * sı Supporting Information…”

Section: Chemicals and Materialsmentioning

confidence: 99%

Molecular Diodes Induced by a Schottky Barrier with a Gold–Silicon Doped Electrode

Wu,

Fan,

Tao

et al. 2024

J. Phys. Chem. Lett.

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To create complementary metal oxide semiconductor compatible molecular devices, more insights into the electrode property regarding its metal/semiconductor doping level and creating a functional molecular device are required. In this work, we constructed an EGaIn/alkanethiol/Au−Si molecular diode (with a rectification ratio R of 50.70) induced by Schottky barriers within a gold−silicon doped electrode instead of the functional property of molecules. The relationship between the rectification ratio and the number of methylene units in alkanethiol was analyzed, revealing a gradual increase in the ratio from 3.33 for C 6 H 14 S to 50.70 for C 16 H 34 S. The rectification ratio of the junction is well modulated by the temperature due to the change in the Schottky barrier. Such a mechanism is explained by the energy band diagrams of the surface space charge region and a combination of density functional theory and Keldysh−Green formalism calculations.

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Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling

Cited by 5 publications

References 48 publications

Asymmetric Effect on the Length Dependence of Oligo(Phenylene ethynylene)-Based Molecular Junctions

Asymmetric Effect on the Length Dependence of Oligo(Phenylene ethynylene)-Based Molecular Junctions

Destructive quantum interference in meta-oligo(phenyleneethynylene) molecular wires with gold–graphene heterojunctions

Molecular Diodes Induced by a Schottky Barrier with a Gold–Silicon Doped Electrode

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