Related papers: Complex band structure and electronic transmission
This paper extends the modern theory of tunneling transport to finite temperatures. The extension enables applications to molecular electronic devices connected to semiconducting leads. The paper presents an application of the theory to…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…
Macroscopic assemblies of one- and two-dimensional materials promise to translate nanoscale electronic properties into device-scale performance, yet the microscopic principles governing charge transport in such networks remain unresolved.…
Complex band structure generalizes conventional band structure by also considering wavevectors with complex components. In this way, complex band structure describes both the bulk-propagating states from conventional band structure and the…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
In this contribution, we calculate in a self-consistent way the ballistic transmission as a function of energy of one Fe/MgO (001) single-barrier and one double-barrier tunnel junction, relating them to their electronic structure. The…
In this article, we address lattice heat transport in single-walled carbon nanotubes (CNTs) by a quantum mechanical calculation of three-phonon scattering rates in the framework of the Boltzmann transport equation (BTE) and classical…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
A current constrained approach is proposed to calculate negative differential conductance in molecular nano-junctions. A four-site junction is considered where a steady-state current is forced by inserting only the two central sites within…
A systematic method of calculating the dynamical conductivity tensor in a general multiband electronic model with strong boson-mediated electron-electron interactions is described. The theory is based on the exact semiclassical expression…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
We calculate the transport properties of multilayer graphene, considering the effect of multisubband scattering in a high density regime, where higher subbands are occupied by charge carriers. To calculate the conductivity of multilayer…
When floating on a two-dimensional (2D) surface of superfluid $^{4}$He, electrons arrange themselves in 2D crystalline structure known as Wigner crystal. In channels, the boundaries interfere the crystalline order and in case of very narrow…
In transport experiments the quantum nature of matter becomes directly evident when changes in conductance occur only in discrete steps, with a size determined solely by Planck's constant h. The observations of quantized steps in the…
We study the electronic transport through uniformly bent carbon nanotubes. For this purpose, we describe the nanotube with the tight-binding model and calculate the local current flow by employing non-equilibrium Green's functions (NEGF) in…
We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation…
Modeling charge transport in DNA is essential to understand and control the electrical properties and develop DNA-based nanoelectronics. DNA is a fluctuating molecule that exists in a solvent environment, which makes the electron…