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
Finite-temperature Fermi-edge singularity in tunneling studied using random telegraph signals
We show that random telegraph signals in metal-oxide-silicon transistors at
millikelvin temperatures provide a powerful means of investigating tunneling
between a two-dimensional electron gas and a single defect state. The tunneling
rate shows a peak when the defect level lines up with the Fermi energy, in
excellent agreement with theory of the Fermi-edge singularity at finite
temperature. This theory also indicates that defect levels are the origin of
the dissipative two-state systems observed previously in similar devices.Comment: 5 pages, REVTEX, 3 postscript figures included with epsfi
Conductance anomalies and the extended Anderson model for nearly perfect quantum wires
Anomalies near the conductance threshold of nearly perfect semiconductor
quantum wires are explained in terms of singlet and triplet resonances of
conduction electrons with a single weakly-bound electron in the wire. This is
shown to be a universal effect for a wide range of situations in which the
effective single-electron confinement is weak. The robustness of this generic
behavior is investigated numerically for a wide range of shapes and sizes of
cylindrical wires with a bulge. The dependence on gate voltage, source-drain
voltage and magnetic field is discussed within the framework of an extended
Hubbard model. This model is mapped onto an extended Anderson model, which in
the limit of low temperatures is expected to lead to Kondo resonance physics
and pronounced many-body effects
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
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
Can Current Moisture Responses Predict Soil CO2 Efflux Under Altered Precipitation Regimes? A Synthesis of Manipulation Experiments
As a key component of the carbon cycle, soil CO2 efflux (SCE) is being increasingly studied to improve our mechanistic understanding of this important carbon flux. Predicting ecosystem responses to climate change often depends on extrapolation of current relationships between ecosystem processes and their climatic drivers to conditions not yet experienced by the ecosystem. This raises the question to what extent these relationships remain unaltered beyond the current climatic window for which observations are available to constrain the relationships. Here, we evaluate whether current responses of SCE to fluctuations in soil temperature and soil water content can be used to predict SCE under altered rainfall patterns. Of the 58 experiments for which we gathered SCE data, 20 were discarded because either too few data were available, or inconsistencies precluded their incorporation in the analyses. The 38 remaining experiments were used to test the hypothesis that a model parameterized with data from the control plots (using soil temperature and water content as predictor variables) could adequately predict SCE measured in the manipulated treatment. Only for seven of these 38 experiments, this hypothesis was rejected. Importantly, these were the experiments with the most reliable datasets, i.e., those providing high-frequency measurements of SCE. Accordingly, regression tree analysis demonstrated that measurement frequency was crucial; our hypothesis could be rejected only for experiments with measurement intervals of less than 11 days, and was not rejected for any of the 24 experiments with larger measurement intervals. This highlights the importance of high-frequency measurements when studying effects of altered precipitation on SCE, probably because infrequent measurement schemes have insufficient capacity to detect shifts in the climate-dependencies of SCE. We strongly recommend that future experiments focus more strongly on establishing response functions across a broader range of precipitation regimes and soil moisture conditions. Such experiments should make accurate measurements of water availability, they require high-frequency SCE measurements and they should consider both instantaneous responses and the potential legacy effects of climate extremes. This is important, because we demonstrated that at least for some ecosystems, current moisture responses cannot be extrapolated to predict SCE under altered rainfall
Microarray Analysis of the Abscission-Related Transcriptome in the Tomato Flower Abscission Zone in Response to Auxin Depletion1[C][W][OA]
The abscission process is initiated by changes in the auxin gradient across the abscission zone (AZ) and is triggered by ethylene. Although changes in gene expression have been correlated with the ethylene-mediated execution of abscission, there is almost no information on the molecular and biochemical basis of the increased AZ sensitivity to ethylene. We examined transcriptome changes in the tomato (Solanum lycopersicum ‘Shiran 1335’) flower AZ during the rapid acquisition of ethylene sensitivity following flower removal, which depletes the AZ from auxin, with or without preexposure to 1-methylcyclopropene or application of indole-3-acetic acid after flower removal. Microarray analysis using the Affymetrix Tomato GeneChip revealed changes in expression, occurring prior to and during pedicel abscission, of many genes with possible regulatory functions. They included a range of auxin- and ethylene-related transcription factors, other transcription factors and regulatory genes that are transiently induced early, 2 h after flower removal, and a set of novel AZ-specific genes. All gene expressions initiated by flower removal and leading to pedicel abscission were inhibited by indole-3-acetic acid application, while 1-methylcyclopropene pretreatment inhibited only the ethylene-induced expressions, including those induced by wound-associated ethylene signals. These results confirm our hypothesis that acquisition of ethylene sensitivity in the AZ is associated with altered expression of auxin-regulated genes resulting from auxin depletion. Our results shed light on the regulatory control of abscission at the molecular level and further expand our knowledge of auxin-ethylene cross talk during the initial controlling stages of the process