Related papers: Charge Transport in C$_{60}$-based Single-Molecule…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
Off-resonant charge transport through molecular junctions has been extensively studied since the advent of single-molecule electronics and it is now well understood within the framework of the non-interacting Landauer approach. Conversely,…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
We study the the transport properties of multiterminal ballistic graphene samples, concentrating on the conductance matrix, fluctuations and cross-correlations. Far away from Dirac point, the current is carried mostly by propagating modes…
We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…
We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C60 and C60-terminated molecules. We first analyze the transport properties of gold-C60-gold junctions and show that these junctions can…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and…
We investigate the ballistic electron transport in a monolayer graphene with configurational averaged impurities, located between two clean graphene leads. It is shown that the electron transmission are strongly dependent on the…
Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a "side-contact" geometry which causes the current to flow perpendicular to the sheets within the device. Such…
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…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We develop a theory for density, disorder, and temperature dependent electrical conductivity of bilayer graphene in the presence of long-range charged impurity scattering as well as an additional short-range disorder of independent origin,…
Experimental studies on single-molecule junctions are typically in need of a simple theoretical approach that can reproduce or be fitted to experimentally measured transport data. In this context, the single-level variant of the Landauer…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
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…
Linear conductance of junctions formed by graphene flakes with order of nanometer-thick electrodes attached at the corners of the flakes is studied. The explored structures have sizes up to 20000 atoms and the conductance is studied as a…
We theoretically study the transport properties of both monolayer and bilayer graphene in the presence of electron-hole puddles induced by charged impurities which are invariably present in the graphene environment. We calculate the…
Electron transport properties through single conjugated molecules sandwiched between two non-superconducting electrodes are studied by the use of Green's function technique. Based on the tight-binding model, we do parametric calculations to…
Motivated by recent experiments, we present here an ab initio study of the impact of the phonon transport on the thermal conductance and thermoelectric figure of merit of C$_{60}$-based single-molecule junctions. To be precise, we combine…