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Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
Transistors, regardless of their size, rely on electrical gates to control the conductance between source and drain contacts. In atomic-scale transistors, this conductance is exquisitely sensitive to single electrons hopping via individual…
We use a self-consistent method to study the current of the single molecular transistor modulated by the transverse gate-bias in the level of the first-principles calculations. The numerical results show that both the polyacene-dithiol…
Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the…
We investigate the possibility of optical current control through single molecules which are weakly coupled to leads. A master equation approach for the transport through a molecule is combined with a Floquet theory for the time-dependent…
Our goal is to electronically regulate electrochemical cells. For this, we introduced a third element, called the gate, which was placed between the cathode and the anode electrodes of the cell. Voltage applied to this element controlled…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…
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…
Inspired by cotunneling spectroscopy of spin-states in a single OPE5-based molecule, we investigate the prospects for electric control of magnetism in purely organic molecules contacted in a three-terminal geometry. Using the gate…
Spin tunneling in molecular magnets controlled by dipole-dipole interactions (DDI) in the disordered state has been considered numerically on the basis of the microscopic model using the quantum mean-field approximation. In the actual case…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
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…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
We explore one-dimensional (1-D) samples of ultracold polar molecules with attractive dipole-dipole interactions and show the existence of a repulsive barrier due to a strong quadrupole interaction between molecules. This barrier can…
For the successful implementation of organic electrochemical transistors in neuromorphic computing, bioelectronics, and real-time sensing applications it is essential to understand the factors that influence device switching times. Here we…
We consider an anisotropically two-dimensional diffusion of a charged molecule (particle) through a large biological channel under an external voltage. The channel is modeled as a cylinder of three structure parameters: radius, length, and…