Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study

Heimel, Georg; Romaner, Lorenz; Brédas, Jean‐Luc; Zojer, Egbert

doi:10.1016/j.susc.2006.07.023

Cited by 130 publications

(202 citation statements)

References 153 publications

(230 reference statements)

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“…5(d)]. The role of dipole interfaces has been extensively investigated in the case of organic monolayers or (more generally) single molecules lying flat on surfaces [47][48][49][50] but, to the best of our knowledge, a thorough study concerning their roles in junctions comprising a single molecular nanowire held between two metal clusters has not been explored to the same extent [51][52][53]. It is worth stressing that in this case, since the semiconductor is intrinsic, no depletion layer is formed.…”

Section: Theoretical Modeling and Discussionmentioning

confidence: 99%

Resonant transport and electrostatic effects in single-molecule electrical junctions

et al. 2015

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In this contribution we demonstrate structural control over a transport resonance in HS(CH 2 ) n [1,4 − C 6 H 4 ](CH 2 ) n SH (n = 1, 3, 4, 6) metal-molecule-metal junctions, fabricated and tested using the scanning tunneling microscopy-based I (z) method. The Breit-Wigner resonance originates from one of the arene π -bonding orbitals, which sharpens and moves closer to the contact Fermi energy as n increases. Varying the number of methylene groups thus leads to a very shallow decay of the conductance with the length of the molecule. We demonstrate that the electrical behavior observed here can be straightforwardly rationalized by analyzing the effects caused by the electrostatic balance created at the metal-molecule interface. Such resonances offer future prospects in molecular electronics in terms of controlling charge transport over longer distances, and also in single-molecule conductance switching if the resonances can be externally gated.

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Section: Theoretical Modeling and Discussionmentioning

confidence: 99%

Resonant transport and electrostatic effects in single-molecule electrical junctions

et al. 2015

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“…The formation of Schottky barrier between metal electrode and organic electronics materials has been extensively studied both theoretically [71][72][73] and experimentally [74][75][76][77] in recent years. In addition, the application of SAMs (Self Assembled Monolayers) of π-conjugated thiols for single-molecule electronics have been extensively studied [78].…”

Section: Metal-molecule Interfacementioning

confidence: 99%

Metal−Molecule Schottky Junction Effects in Surface Enhanced Raman Scattering

2010

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We propose a complementary interpretation of the mechanism responsible for the strong enhancement observed in Surface Enhanced Raman Scattering (SERS). The effect of a strong static local electric field due to Schottky barrier at the metal-molecule junction on SERS is systematically investigated. The study provides a viable explanation to the low repeatability of SERS experiments as well as the Raman peak shifts as observed in SERS and raw Raman spectra. It was found that strong electrostatic build-in field at the metal-molecule junction along specific orientations can result in 2-4 more orders of enhancement in SERS.

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“…Concerning E ads calculated by DFT where vdW forces are excluded [35], we find positive values for several investigated systems. This is not surprising because it is well known that a pure DFT generalized gradient approximation (GGA) approach significantly underestimates the adsorption energy of small aromatic molecules on the (111) surfaces of noble metals [42].…”

Section: Introductionmentioning

confidence: 79%

“…To model a two-dimensional periodic infinite surface in the xy-plane, the repeated-slab approach is employed [33][34][35]. Five layers of gold atoms are used to represent the metal surface (figure 2a).…”

Section: Introductionmentioning

confidence: 99%

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Interface electronic structures of reversible double-docking self-assembled monolayers on an Au(111) surface

Zhang

Wang

et al. 2014

Phil. Trans. R. Soc. A.

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Double-docking self-assembled monolayers (DDSAMs), namely self-assembled monolayers (SAMs) formed by molecules possessing two docking groups, provide great flexibility to tune the work function of metal electrodes and the tunnelling barrier between metal electrodes and the SAMs, and thus offer promising applications in both organic and molecular electronics. Based on the dispersion-corrected density functional theory (DFT) in comparison with conventional DFT, we carry out a systematic investigation on the dual configurations of a series of DDSAMs on an Au(111) surface. Through analysing the interface electronic structures, we obtain the relationship between single molecular properties and the SAM-induced work-function modification as well as the level alignment between the metal Fermi level and molecular frontier states. The two possible conformations of one type of DDSAM on a metal surface reveal a strong difference in the work-function modification and the electron/hole tunnelling barriers. Fermi-level pinning is found to be a key factor to understand the interface electronic properties.

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Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study

Cited by 130 publications

References 153 publications

Resonant transport and electrostatic effects in single-molecule electrical junctions

Resonant transport and electrostatic effects in single-molecule electrical junctions

Metal−Molecule Schottky Junction Effects in Surface Enhanced Raman Scattering

Interface electronic structures of reversible double-docking self-assembled monolayers on an Au(111) surface

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