Related papers: Conduction mechanisms in biphenyl-dithiol single-m…
The effect of orientation on near-field radiative heat transfer between two complex-shaped superellipsoid particles of SiO2 is presented. The particles under study are 50 nm in radius and of variable concavity. Orientation is characterized…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
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…
The strength of the spin-orbit interaction relevant to transport in a low dimensional structure depends critically on the relative geometrical arrangement of current carrying orbitals. Recent tight-binding orbital models for spin transport…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…
The change of conductance of single molecule junctions in response to various external stimuli is the fundamental mechanism for single-molecule electronic devices with multiple functionalities. We propose a concept that the conductance of…
We analyze non-equilibrium current transport in molecular electronic devices, using as an example devices formed by two terphenyl dithiol molecules attached to gold electrodes. Using a first-principles based self-consistent matrix Green's…
We report electronic transport measurements of single-molecule transistor devices incorporating bipyridyl-dinitro oligophenylene-ethynylene dithiol (BPDN-DT), a molecule known to exhibit conductance switching in other measurement…
Phenalenyl (C$_{13}$H$_9$) is an open-shell spin-$1/2$ nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently-bonded phenalenyl dimers have been shown to feature conductance…
The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
Controlling electronic transport through a single-molecule junction is crucial for molecular electronics or spintronics. In magnetic molecular devices, the spin degree-of-freedom can be used to this end since the magnetic properties of the…
Lateral-hetero structures of atomic layered materials alter the electronic properties of pristine crystals and provide a possibility to produce useful monolayer materials. We reveal that metal-semiconductor-metal lateral-hetero junctions of…