Related papers: A first-principles approach to electrical transpor…
A numerical renormalization-group survey of the zero-bias electrical conductance through a quantum dot embedded in the conduction path of a nanodevice is reported. The results are examined in the light of a recently derived linear mapping…
Effect of contact interfaces, between metallic single-wall carbon nanotubes (SWCNT) and external electrodes made also of nanotubes, on the electrical conductance is studied. A tight-binding model with both diagonal and off-diagonal…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
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…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
A semiclassical model of charge transport in a semiconductor superlattice is solved, using moments in the wavenumber direction and finite elements in the spatial direction (first order). The selection of numerical methods guarantees the…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
The Landauer formula for quantum conductance, based on the modern paradigm: "conduction is transmission", is generalized to samples of macroscopic size. Two regimes of electrical conduction, namely diffusive and ballistic ones, are studied.…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…
Electric-field effect control of two-dimensional electron gases (2-DEG) has enabled the exploration of nanoscale electron quantum transport in semiconductors. Beyond these classical materials, transition metal-oxide-based structures have…
The potential of semiconductors assembled from nanocrystals (NC semiconductors) has been demonstrated for a broad array of electronic and optoelectronic devices, including transistors, light emitting diodes, solar cells, photodetectors,…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…
SrTiO$_3$-based heterointerfaces support quasi-two-dimensional (2D) electron systems that are analogous to III-V semiconductor heterostructures, but also possess superconducting, magnetic, spintronic, ferroelectric, and ferroelastic degrees…
Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…
We generalize the Landauer formula to describe the dissipative electron transport through a superconducting point contact. The finite-temperature, linear-in-bias, dissipative DC conductance is expressed in terms of the phase- and…
We study particle transport through a chain of coupled sites connected to free-fermion reservoirs at both ends, subjected to a local particle loss. The transport is characterized by calculating the conductance and particle density in the…
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…
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…