Related papers: The Difficulty of Gate Control in Molecular Transi…
The electronic conduction of a novel, three-terminal molecular architecture, analogous to a heterojunction bipolar transistor is studied. In this architecture, two diode arms consisting of donor-acceptor molecular wires fuse through a ring,…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
The ability to tune material properties using gate electric field is at the heart of modern electronic technology. It is also a driving force behind recent advances in two-dimensional systems, such as gate-electric-field induced…
The paradigm of graphene transistors is based on the gate modulation of the channel carrier density by means of a local channel gate. This standard architecture is subject to the scaling limit of the channel length and further restrictions…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
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…
An important consideration in miniaturizing transistors is maximizing the coupling between the gate and the semiconductor channel. A nanowire with a coaxial metal gate provides optimal gate-channel coupling, but has only been realized for…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
The current work investigates the performance of dual-gate GaAs-nanowire FET as a charge-qubit device operating at room temperature. In compatibility with the state-of-the-art classical bit technology, it is shown that the single gate of a…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
Density functional theory (DFT) simulations corrected by the intramolecular Coulomb repulsion U, are performed to evaluate the vibrational inelastic electron tunneling spectroscopy (IETS) of O_2 molecules on Ag(110). Semilocal DFT…
In 2D field effect transistors the gate electrostatically dopes the 2D semiconductor (2DSC) channel, tuning the Fermi level. In principle, Kelvin probe force microscopy (KPFM) can detect the Fermi level, and its dependence on gate bias as…
We investigate the electronic transport properties of a ferromagnet/normal/ferromagnet junction on the surface of a topological insulator with a gate voltage exerted on the normal segment. It is found that the conductance oscillates with…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We investigate the aspects of the electron transport in the zigzag graphene nanoribbons (ZGNRs) using the non-equilibrium Green's function (NEGF) formalism. The latter is an esoteric tool in mesoscopic physics and using this tool the…