17 research outputs found
Molecular transport calculations with Wannier functions
We present a scheme for calculating coherent electron transport in
atomic-scale contacts. The method combines a formally exact Green's function
formalism with a mean-field description of the electronic structure based on
the Kohn-Sham scheme of density functional theory. We use an accurate
plane-wave electronic structure method to calculate the eigenstates which are
subsequently transformed into a set of localized Wannier functions (WFs). The
WFs provide a highly efficient basis set which at the same time is well suited
for analysis due to the chemical information contained in the WFs. The method
is applied to a hydrogen molecule in an infinite Pt wire and a benzene-dithiol
(BDT) molecule between Au(111) surfaces. We show that the transmission function
of BDT in a wide energy window around the Fermi level can be completely
accounted for by only two molecular orbitals.Comment: 15 pages, 12 figures, submitted to Chemical Physic
Electron transport across a quantum wire in the presence of electron leakage to a substrate
We investigate electron transport through a mono-atomic wire which is tunnel
coupled to two electrodes and also to the underlying substrate. The setup is
modeled by a tight-binding Hamiltonian and can be realized with a scanning
tunnel microscope (STM). The transmission of the wire is obtained from the
corresponding Green's function. If the wire is scanned by the contacting STM
tip, the conductance as a function of the tip position exhibits oscillations
which may change significantly upon increasing the number of wire atoms. Our
numerical studies reveal that the conductance depends strongly on whether or
not the substrate electrons are localized. As a further ubiquitous feature, we
observe the formation of charge oscillations.Comment: 7 pages, 7 figure
Non-Equilibrium Electron Transport in Two-Dimensional Nano-Structures Modeled by Green's Functions and the Finite-Element Method
We use the effective-mass approximation and the density-functional theory
with the local-density approximation for modeling two-dimensional
nano-structures connected phase-coherently to two infinite leads. Using the
non-equilibrium Green's function method the electron density and the current
are calculated under a bias voltage. The problem of solving for the Green's
functions numerically is formulated using the finite-element method (FEM). The
Green's functions have non-reflecting open boundary conditions to take care of
the infinite size of the system. We show how these boundary conditions are
formulated in the FEM. The scheme is tested by calculating transmission
probabilities for simple model potentials. The potential of the scheme is
demonstrated by determining non-linear current-voltage behaviors of resonant
tunneling structures.Comment: 13 pages,15 figure
Insulator-metal transition in biased finite polyyne systems
A method for the study of the electronic transport in strongly coupled
electron-phonon systems is formalized and applied to a model of polyyne chains
biased through metallic Au leads. We derive a stationary non equilibrium
polaronic theory in the general framework of a variational formulation. The
numerical procedure we propose can be readily applied if the electron-phonon
interaction in the device hamiltonian can be approximated as an effective
single particle electron hamiltonian. Using this approach, we predict that
finite polyyne chains should manifest an insulator-metal transition driven by
the non-equilibrium charging which inhibits the Peierls instability
characterizing the equilibrium state.Comment: to appear at EPJ
Electron transport through monovalent atomic wires
Using a first-principles density-functional method we model electron transport through linear chains of monovalent atoms between two bulk electrodes. For noble-metal chains the transport resembles that for free electrons over a potential barrier whereas for alkali-metal chains resonance states at the chain determine the conductance. As a result, the conductance for noble-metal chains is close to one quantum of conductance, and it oscillates moderately so that an even number of chain atoms yields a higher value than an odd number. The conductance oscillations are large for alkali-metal chains and their phase is opposite to that of noble-metal chainsPeer reviewe
Green function techniques in the treatment of quantum transport at the molecular scale
The theoretical investigation of charge (and spin) transport at nanometer
length scales requires the use of advanced and powerful techniques able to deal
with the dynamical properties of the relevant physical systems, to explicitly
include out-of-equilibrium situations typical for electrical/heat transport as
well as to take into account interaction effects in a systematic way.
Equilibrium Green function techniques and their extension to non-equilibrium
situations via the Keldysh formalism build one of the pillars of current
state-of-the-art approaches to quantum transport which have been implemented in
both model Hamiltonian formulations and first-principle methodologies. We offer
a tutorial overview of the applications of Green functions to deal with some
fundamental aspects of charge transport at the nanoscale, mainly focusing on
applications to model Hamiltonian formulations.Comment: Tutorial review, LaTeX, 129 pages, 41 figures, 300 references,
submitted to Springer series "Lecture Notes in Physics
Theory and simulation of quantum photovoltaic devices based on the non-equilibrium Green's function formalism
This article reviews the application of the non-equilibrium Green's function
formalism to the simulation of novel photovoltaic devices utilizing quantum
confinement effects in low dimensional absorber structures. It covers
well-known aspects of the fundamental NEGF theory for a system of interacting
electrons, photons and phonons with relevance for the simulation of
optoelectronic devices and introduces at the same time new approaches to the
theoretical description of the elementary processes of photovoltaic device
operation, such as photogeneration via coherent excitonic absorption,
phonon-mediated indirect optical transitions or non-radiative recombination via
defect states. While the description of the theoretical framework is kept as
general as possible, two specific prototypical quantum photovoltaic devices, a
single quantum well photodiode and a silicon-oxide based superlattice absorber,
are used to illustrated the kind of unique insight that numerical simulations
based on the theory are able to provide.Comment: 20 pages, 10 figures; invited review pape