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Many-body electron interactions are at the heart of chemistry and solid-state physics. Understanding these interactions is crucial for the development of molecular-scale quantum and nanoelectronic devices. Here, we investigate…
Helical molecules have been identified as potential candidates for investigating electronic transport, spin filtering, or even piezoelectricity. However, the description of the transport mechanism is not straightforward in single molecular…
We show that individual dopant atoms dominate the transport characteristics of nanometer sized devices, by investigating metal semiconductor diodes down to 15 nm diameter. Room temperature measurements reveal a strongly increasing scatter…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
Using a tight-binding model, we theoretically examine the anisotropic conductivity of the nodal line semimetal of a three-dimensional Dirac electron in a single-component molecular conductor [Pd(dddt)$_2$], which consists of four molecules…
We theoretically investigate the effect of inter-molecular Coulomb interactions on transport through molecular monolayers (or other devices based on a large number of nanoscale conductors connected in parallel). Due to the interactions, the…
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…
Molecular electronics offers unique scientific and technological possibilities, resulting from both the nanometre scale of the devices and their reproducible chemical complexity. Two fundamental yet different effects, with no classical…
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of increasing length. Our nearest-neighbor tight-binding calculations…
Electron transport through a quantum dot coupled to superconducting leads shows a sharp conductance onset when a quantum dot orbital level crosses the superconducting coherence peak of one lead. We study superconducting single electron…
We investigate electron transport through a mono-atomic wire which is tunnel coupled to two electrodes and also to the underlying substrate. The setup is modeled by a tight-binding Hamiltonian and can be realized with a scanning tunnel…
The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
The use of single molecules to design electronic devices is an extremely challenging and fundamentally different approach to further downsizing electronic circuits. Two-terminal molecular devices such as diodes were first predicted [1] and,…
Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution…
We report transport measurements through a single-molecule magnet, the Mn12 derivative [Mn12O12(O2C-C6H4-SAc)16(H2O)4], in a single-molecule transistor geometry. Thiol groups connect the molecule to gold electrodes that are fabricated by…