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Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
Based on the non-equilibrium Green's function (NEGF) technique and the Landauer-B\"{u}ttiker theory, the possibility of a molecular spin-electronic device, which consists of a single C$_{60}$ molecule attached to two ferromagnetic…
Electron transport characteristics through molecular wires are studied by using the Green's function formalism. Parametric calculations are performed based on the tight-binding model to investigate the transport properties through the…
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…
Gate capacitances of back-gated nanowire field-effect transistors (NW-FETs) are calculated by means of finite element methods and the results are compared with analytical results of the ``metallic cylinder on an infinite metal plate…
We present quantum simulations of carbon nanotube field-effect transistors (CNT-FETs) based on top-gated architectures and compare to electrical characterization on devices with 15 nm channel lengths. A non-equilibrium Green's function…
Combined diverse two-dimensional (2D) materials for semiconductor interfaces are attractive for electrically controllable carrier confinement to enable excellent electrostatic control. We investigated the transport characteristic in…
Graphene is an attractive electrode material to contact nanostructures down to the molecular scale since it can be gated electrostatically. Gating can be used to control the doping and the energy level alignment in the nanojunction, thereby…
A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…
A common issue in low temperature measurements of enhancement-mode metal-oxide-semiconductor (MOS) field-effect transistors (FETs) in the low electron density regime is the high contact resistance dominating the device impedance. In that…
We simulate the electron transport across the Au(111)-pentacene interface using non-equilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
In recent years, several experimental groups have reported measurements of the current-voltage (I-V) characteristics of individual or small numbers of molecules. Our purpose in this chapter is to provide an intuitive explanation for the…
The electronic states at graphene-SiO$_2$ interface and their inhomogeneity was investigated using the back-gate-voltage dependence of local tunnel spectra acquired with a scanning tunneling microscope. The conductance spectra show two, or…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…