Related papers: Near-perfect conduction through a ferrocene-based …
We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are implemented using the finite-element method with a…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
Phosphorene is a promising single elemental two-dimensional layered semiconductor with huge potential for future nanoelectronics and spintronics applications. In this work, we investigated the effect of an organic molecule (benzene) in the…
Single molecule transistors (SMTs) are currently attracting enormous attention as possible quantum information processing devices. An intrinsic limitation to the prospects of these however is associated to the presence of a small number of…
We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…
We analyze the low-voltage transport response of large molecular wires bridging graphene electrodes, where the molecules are physisorbed onto the graphene sheets by planar anchor groups. In our study, the sheets are pulled away to vary the…
Electron transport characteristics through molecular wires are studied by using the Green's function formalism. Parametric calculations are performed based on the tight-binding model to investigate the transport properties through the…
One dimensional (1D) quantum wires exhibit a conductance feature near 0.7 x 2e^2/h in connection with many-body interactions involving the electron spin. With the possibility of exploiting this effect for novel spintronic device…
We propose a model which explains the experimental observation of spontaneous spin polarization of conducting electrons in quasi- one-dimensional GaAs/AlGaAs channels. We show that a ferromagnetic order is a generic property of a…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either, benzene-thiols or pyridines. While both molecules are structurally similar, the electrical…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
Molecular wires (MW) are the fundamental building blocks for molecular electronic devices. They consist of a molecular unit connected to two continuum reservoirs of electrons (usually metallic leads). We rely on Landauer theory as the basis…
We study the dc conductance of organic single-molecule contacts in the presence of external electromagnetic radiation (photoconductance). In agreement with previous predictions, we find that the radiation can lead to large enhancements of…
Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
We investigate the magnetotransport properties of a thin graphite wire resting on a silicon oxide substrate. The electric field effect is demonstrated with back and side gate electrodes. We study the conductance fluctuations as a function…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Conductance measurements of a molecular wire, contacted between an epitaxial molecule-metal bond and the tip of a scanning tunneling microscope, are reported. Controlled retraction of the tip gradually de-hybridizes the molecule from the…
We study the effect of a structural nanoconstriction on the coherent transport properties of otherwise ideal zig-zag-edged infinitely long graphene ribbons. The electronic structure is calculated with the standard one-orbital tight-binding…