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Nonequilibrium quantum transport is of central importance in nanotechnology. Its description requires the understanding of strong electronic correlations, which couple atomic-scale phenomena to the nanoscale. So far, research in correlated…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Transport properties of arrays of metallic quantum dots are governed by the distance-dependent exchange coupling between the dots. It is shown that the effective value of the exchange coupling, as measured by the charging energy per dot,…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
In organic semiconductors charge transport typically takes place via slow hopping processes. Molecular aggregation can lead to enhanced exciton and charge transport through coupling of the transition dipole moments. In this work, we…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the…
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…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
Charges in conjugated polymer materials have a strong impact on the photophysics and their interaction with the primary excited state species has to be taken into account in understanding device properties. Here, we employ single-molecule…
We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
Understanding the dynamics of charge exchange between a solid surface and a liquid is fundamental to various situations, ranging from nanofiltration to catalysis and electrochemistry. Charge transfer is ultimately determined by…
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…
One-dimensional (1D) metallic mirror-twin boundaries (MTBs) in monolayer transition metal dichalcogenides (TMDCs) exhibit a periodic charge modulation and provide an ideal platform for exploring collective electron behavior in the confined…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…