Mikkel Settnes

Robust conductance of dumbbell molecular junctions with fullerene anchoring groups

The conductance of a molecular wire connected to metallic electrodes is known to be sensitive to the atomic structure of the molecule-metal contact. This contact is to a large extent determined by the anchoring group linking the molecular wire to the metal. It has been found experimentally that a dumbbell construction with C(60) molecules acting as anchors yields more well-defined conductances as compared to the widely used thiol anchoring groups. Here, we use density functional theory to investigate the electronic properties of this dumbbell construction. The conductance is found to be stable against variations in the detailed bonding geometry and in good agreement with the experimental value of G=3×10(-4) G(0). Electron tunneling across the molecular bridge occurs via the lowest unoccupied orbitals of C(60) which are pinned close to the Fermi energy due to partial charge transfer. Our findings support the original motivation to achieve conductance values more stable towards changes in the structure of the molecule-metal contact leading to larger reproducibility in experiments.

Theoretical analysis of a dual-probe scanning tunneling microscope setup on graphene.

Experimental advances allow for the inclusion of multiple probes to measure the transport properties of a sample surface. We develop a theory of dual-probe scanning tunneling microscopy using a Greens function formalism, and apply it to graphene. Sampling the local conduction properties at finite length scales yields real space conductance maps which show anisotropy for pristine graphene systems and quantum interference effects in the presence of isolated impurities. Spectral signatures in the Fourier transforms of real space conductance maps include characteristics that can be related to different scattering processes. We compute the conductance maps of graphene systems with different edge geometries or height fluctuations to determine the effects of nonideal graphene samples on dual-probe measurements.

Valley-polarized quantum transport generated by gauge fields in graphene

We report on the possibility to simultaneously generate in graphene a {\it bulk valley-polarized dissipative transport} and a {\it quantum valley Hall effect} by combining strain-induced gauge fields and real magnetic fields. Such unique phenomenon results from a resonance/anti-resonance effect driven by the superposition/cancellation of superimposed gauge fields which differently affect time reversal symmetry. The onset of a valley-polarized Hall current concomitant to a dissipative valley-polarized current flow in the opposite valley is revealed by a

Strong Plasmon-Phonon Splitting and Hybridization in 2D Materials Revealed through a Self-Energy Approach

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Quantum transport in graphene in presence of strain-induced pseudo-Landau levels

Hall conductivity plateau. We employ efficient linear scaling Kubo transport methods combined with a valley projection scheme to access valley-dependent conductivities and show that the results are robust against disorder.

Bubbles in graphene - a computational study

We reveal new aspects of the interaction between plasmons and phonons in 2D materials that go beyond a mere shift and increase in plasmon width due to coupling to either intrinsic vibrational modes of the material or phonons in a supporting substrate. More precisely, we predict strong plasmon splitting due to this coupling, resulting in a characteristic avoided crossing scheme. We base our results on a computationally efficient approach consisting in including many-body interactions through the electron self-energy. We specify this formalism for a description of plasmons based upon a tight-binding electron Hamiltonian combined with the random-phase approximation. This approach is valid provided vertex corrections can be neglected, as is the case in conventional plasmon-supporting metals and Dirac-Fermion systems. We illustrate our method by evaluating plasmonic spectra of doped graphene nanotriangles with varied size, where we predict remarkable peak splittings and other radical modifications in the spect...

Dual-probe spectroscopic fingerprints of defects in graphene

We report on mesoscopic transport fingerprints in disordered graphene caused by strain-field induced pseudomagnetic Landau levels (pLLs). Efficient numerical real space calculations of the Kubo formula are performed for an ordered network of nanobubbles in graphene, creating pseudomagnetic fields up to several hundreds of Tesla, values inaccessible by real magnetic fields. Strain-induced pLLs yield enhanced scattering effects across the energy spectrum resulting in lower mean free path and enhanced localization effects. In the vicinity of the zeroth order pLL, we demonstrate an anomalous transport regime, where the mean free paths increases with disorder. We attribute this puzzling behavior to the low-energy sub-lattice polarization induced by the zeroth order pLL, which is unique to pseudomagnetic fields preserving time-reversal symmetry. These results, combined with the experimental feasibility of reversible deformation fields, open the way to tailor a metal-insulator transition driven by pseudomagnetic fields.

Far-off-resonant coupling between a semiconductor quantum dot and an optical cavity

Strain-induced deformations in graphene are predicted to give rise to large pseudomagnetic fields. We examine theoretically the case of gas-inflated bubbles to determine whether signatures of such fields are present in the local density of states. Sharp-edged bubbles are found to induce Friedel-type oscillations which can envelope pseudo-Landau level features in certain regions of the bubble. However, bubbles which minimise interference effects are also unsuitable for pseudo-Landau level formation due to more spatially varying field profiles.

Graphene Nanobubbles as Valley Filters and Beam Splitters

Recent advances in experimental techniques emphasize the usefulness of multiple scanning probe techniques when analyzing nanoscale samples. Here, we analyze theoretically dual-probe setups with probe separations in the nanometer range, i.e., in a regime where quantum coherence effects can be observed at low temperatures. In a dual-probe setup the electrons are injected at one probe and collected at the other. The measured conductance reflects the local transport properties on the nanoscale, thereby yielding information complementary to that obtained with a standard one-probe setup (the local density-of-states). In this work we develop a real space Greens function method to compute the conductance. This requires an extension of the standard calculation schemes, which typically address a finite sample between the probes. In contrast, the developed method makes no assumption on the sample size (e.g., an extended graphene sheet). Applying this method, we study the transport anisotropies in pristine graphene sheets, and analyze the spectroscopic fingerprints arising from quantum interference around single-site defects, such as vacancies and adatoms. Furthermore, we demonstrate that the dual-probe setup is a useful tool for characterizing the electronic transport properties of extended defects or designed nanostructures. In particular, we show that nanoscale perforations, or antidots, in a graphene sheet display Fano-type resonances with a strong dependence on the edge geometry of the perforation.

Pseudomagnetic fields and triaxial strain in graphene

We present an investigation of the far-off-resonant coupling between a semiconductor quantum dot and a cavity. We show that the enhanced coupling observed in experiments is explained by Coulomb interactions with wetting layer carriers.