Related papers: The role of contacts in molecular electronics
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion on the microscopic mechanisms behind the…
Effect of the spin-involved interaction of electrons with impurity atoms or defects to the transport properties of a two-dimensional electron gas is described by using a simplifying two-component model. Components representing spin-up and…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
A theory of electronic transport through molecular wires is applied to analyze characteristics of a long-range electron transfer (ET) through molecular bridges in macromolecules with complex donor/acceptor subsystems. Assuming a coherent…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
In biological cells and novel diagnostic devices biochemical receptors need to be sensitive to extremely small concentration changes of signaling molecules. The accuracy of such molecular signaling is ultimately limited by the counting…
With progress towards more compact quantum computing architectures, fundamental questions regarding the entanglement of indistinguishable particles need to be addressed. In a solid state device, this quest is naturally connected to the…
Bioelectrochemical systems are electrochemical cells that rely on conductive biofilms covering an electrode. We consider the example of a microbial fuel cell, and we derive a dynamic model of ion transport, biochemical reactions and…
Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice gas model we study how the interplay between active and…
We develop a theoretical model for how organic molecules can control the electronic and transport properties of an underlying transistor channel to whose surface they are chemically bonded. The influence arises from a combination of…
Motility is an essential factor for an organism's survival and diversification. With the advent of novel single-cell technologies, analytical frameworks and theoretical methods, we can begin to probe the complex lives of microscopic motile…
We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are…
Measurements of electron transfer rates as well as of charge transport characteristics in DNA produced a number of seemingly contradictory results, ranging from insulating behaviour to the suggestion that DNA is an efficient medium for…
Several studies have so far investigated transport properties of strongly correlated systems. Interesting features of these materials are the lack of resistivity saturation well beyond the Mott-Ioffe-Regel limit and the scaling of the…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
We report on spin transport along double-helical molecular systems by considering various contact configurations and asymmetries between the two helical strands in the regime of completely coherent charge transport. Our results reveal that…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…