Related papers: Quantum Interference and Contact Effects in Thermo…
We study a model proposed recently in which a small quantum dot is coupled symmetrically to several large quantum dots characterized by a charging energy E_c. Even if E_c is much smaller than the Kondo temperature T_K, the long-ranged…
We present a microscopic study of single-electron tunneling in nanomechanical double-barrier tunneling junctions formed using a vibrating scanning nanoprobe and a metallic nanoparticle connected to a metallic substrate through a molecular…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
We investigate how short and long electron trajectory contributions to high harmonic emission and their interferences give access to intra-molecular dynamics. In the case of unaligned molecules, we show experimental evidences that the long…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
We investigate the electrical transport properties of two hydrogen tautomer configurations of phthalocyanine (H2Pc) connected to cumulene and gold leads. Hydrogen tautomerization affects the electronic state of H2Pc by switching the…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
Quantum interference in coherent transport through single molecular rings may provide a mechanism to control current in molecular electronics. We investigate its applicability by using a single-particle Green function method combined with…
Anthracene derivative compounds are currently investigated because of their unique physical properties (e.g., bright luminescence and emission tunability), which make them ideal candidates for advanced optoelectronic devices. Intermolecular…
Thermoelectric effects result from the coupling of charge and heat transport, and can be used for thermometry, cooling and harvesting of thermal energy. The microscopic origin of thermoelectric effects is a broken electron-hole symmetry,…
Superconducting interfaces have recently been demonstrated to contain a rich variety of effects that give rise to sizable thermoelectric responses and unexpected thermal properties, despite traditionally being considered poor…
A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures…
The interplay between groups of water molecules and single-atom contacts, as reflected in the electrical conductances and mechanical forces of copper atomic junctions, is explored by means of first-principles theory and semi-empirical…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
Using exact-diagonalization techniques supplemented by a Dyson equation embedding procedure, the transport properties of multilevel quantum dots are investigated in the Kondo regime. The conductance can be decomposed into the contributions…
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
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…
Thermoelectric properties of a two-level molecule attached to the metallic electrodes are analyzed using the equation of motion technique within the Green function formalism. Results show that the electrical conductance is strongly…