Related papers: Molecule-Electrode Interface Energetics in Molecul…
Density-functional calculations are used to clarify the role of an ultrathin LiF layer on Al electrodes used in molecular electronics. The LiF layer creates a sharp density of states (DOS), as in a scanning-tunneling microscope (STM) tip.…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
The formation of well-defined three-dimensional (3D) redox-active molecular nanostructures at the electrode surfaces may open additional routes to achieve higher conductance in molecular junctions (MJs). We report here experimental and…
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
Irradiation with high-energy particles has recently emerged as an effective tool for tailoring the properties of two-dimensional transition metal dichalcogenides. In order to carry out an atomically-precise manipulation of the lattice, a…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
Metal-semiconductor interface is a bottleneck for efficient transport of charge carriers through Transition Metal Dichalcogenide (TMD) based field-effect transistors (FETs). Injection of charge carriers across such interfaces is mostly…
We compare the charge transport characteristics of heavy doped p- and n-Si-alkyl chain/Hg junctions. Photoelectron spectroscopy (UPS, IPES and XPS) results for the molecule-Si band alignment at equilibrium show the Fermi level to LUMO…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
We have investigated charge transport in ZnTPPdT-Pyr molecular junctions using the lithographic MCBJ technique at room temperature and cryogenic temperature (6K). We combined low-bias statistical measurements with spectroscopy of the…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
The attachment of redox active molecules to transition metal dichalcogenides (TMDs), such as MoS2, constitutes a promising approach for designing electrochemically switchable devices through the control of the material charge/spin transport…
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…