229 research outputs found
Assessment of the notions of band offsets, wells and barriers at nanoscale semiconductor heterojunctions
Epitaxially-grown semiconductor heterostructures give the possibility to
tailor the potential landscape for the carriers in a very controlled way. In
planar lattice-matched heterostructures, the potential has indeed a very simple
and easily predictable behavior: it is constant everywhere except at the
interfaces where there is a step (discontinuity) which only depends on the
composition of the semiconductors in contact. In this paper, we show that this
universally accepted picture can be invalid in nanoscale heterostructures
(e.g., quantum dots, rods, nanowires) which can be presently fabricated in a
large variety of forms. Self-consistent tight-binding calculations applied to
systems containing up to 75 000 atoms indeed demonstrate that the potential may
have a more complex behavior in axial hetero-nanostructures: The band edges can
show significant variations far from the interfaces if the nanostructures are
not capped with a homogeneous shell. These results suggest new strategies to
engineer the electronic properties of nanoscale objects, e.g. for sensors and
photovoltaics.Comment: Accepted for publication in Phys. Rev.
Quantum calculations of the carrier mobility in thin films: Methodology, Matthiessen's rule and comparison with semi-classical approaches
We discuss the calculation of the carrier mobility in silicon films within
the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a
new method for the extraction of the carrier mobility that is free from contact
resistance contamination, and provides accurate mobilities at a reasonable
cost, with minimal needs for ensemble averages. We then introduce a new
paradigm for the definition of the partial mobility associated with a
given elastic scattering mechanism "M", taking phonons (PH) as a reference
(). We argue that this definition
makes better sense in a quantum transport framework as it is free from long
range interference effects that can appear in purely ballistic calculations. As
a matter of fact, these mobilities satisfy Matthiessen's rule for three
mechanisms [surface roughness (SR), remote Coulomb scattering (RCS) and
phonons] much better than the usual, single mechanism calculations. We also
discuss the problems raised by the long range spatial correlations in the RCS
disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum
NEGF calculations. We show that KG and NEGF are in reasonable agreement for
phonon and RCS, yet not for SR. We point to possible deficiencies in the
treatment of SR scattering in KG, opening the way for further improvements.Comment: Submitted to Journal of Applied Physic
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Rapid surface accumulation of NMDA receptors increases glutamatergic excitation during status epilepticus.
After 1h of lithium-pilocarpine status epilepticus (SE), immunocytochemical labeling of NMDA receptor NR1 subunits reveals relocation of subunits from the interior to the cell surface of dentate gyrus granule cells and CA3 pyramidal cells. Simultaneously, an increase in NMDA-miniature excitatory postsynaptic currents (mEPSC) as well as an increase in NMDA receptor-mediated tonic currents is observed in hippocampal slices after SE. Mean-variance analysis of NMDA-mEPSCs estimates that the number of functional postsynaptic NMDA receptors per synapse increases 38% during SE, and antagonism by ifenprodil suggests that an increase in the surface representation of NR2B-containing NMDA receptors is responsible for the augmentation of both the phasic and tonic excitatory currents with SE. These results provide a potential mechanism for an enhancement of glutamatergic excitation that maintains SE and may contribute to excitotoxic injury during SE. Therapies that directly antagonize NMDA receptors may be a useful therapeutic strategy during refractory SE
Brain Energy Metabolism During Experimental Neonatal Seizures
During flurothyl seizures in 4-day-old rats, cortical concentration of ATP, phosphocreatine and glucose fell while lactate rose. Cortical energy use rate more than doubled, while glycolytic rate increased fivefold. Calculation of the cerebral metabolic balance during sustained seizures suggests that energy balance could be maintained in hyperglycemic animals, and would decline slowly in normoglycemia, but would be compromised by concurrent hypoglycemia, hyperthermia or hypoxia. These results suggest that the metabolic challenge imposed on the brain by this model of experimental neonatal seizures is milder than that seen at older ages, but can become critical when associated with other types of metabolic stress
Contact resistances in trigate and FinFET devices in a Non-Equilibrium Green's Functions approach
We compute the contact resistances in trigate and FinFET devices
with widths and heights in the 4 to 24 nm range using a Non-Equilibrium Green's
Functions approach. Electron-phonon, surface roughness and Coulomb scattering
are taken into account. We show that represents a significant part
of the total resistance of devices with sub-30 nm gate lengths. The analysis of
the quasi-Fermi level profile reveals that the spacers between the heavily
doped source/drain and the gate are major contributors to the contact
resistance. The conductance is indeed limited by the poor electrostatic control
over the carrier density under the spacers. We then disentangle the ballistic
and diffusive components of , and analyze the impact of different
design parameters (cross section and doping profile in the contacts) on the
electrical performances of the devices. The contact resistance and variability
rapidly increase when the cross sectional area of the channel goes below
nm. We also highlight the role of the charges trapped at the
interface between silicon and the spacer material.Comment: 16 pages, 15 figure
The correlation potential in density functional theory at the GW-level: spherical atoms
As part of a project to obtain better optical response functions for nano
materials and other systems with strong excitonic effects we here calculate the
exchange-correlation (XC) potential of density-functional theory (DFT) at a
level of approximation which corresponds to the dynamically- screened-exchange
or GW approximation. In this process we have designed a new numerical method
based on cubic splines which appears to be superior to other techniques
previously applied to the "inverse engineering problem" of DFT, i.e., the
problem of finding an XC potential from a known particle density. The
potentials we obtain do not suffer from unphysical ripple and have, to within a
reasonable accuracy, the correct asymptotic tails outside localized systems.
The XC potential is an important ingredient in finding the particle-conserving
excitation energies in atoms and molecules and our potentials perform better in
this regard as compared to the LDA potential, potentials from GGA:s, and a DFT
potential based on MP2 theory.Comment: 13 pages, 9 figure
Model for the on-site matrix elements of the tight-binding hamiltonian of a strained crystal: Application to silicon, germanium and their alloys
We discuss a model for the on-site matrix elements of the sp3d5s*
tight-binding hamiltonian of a strained diamond or zinc-blende crystal or
nanostructure. This model features on-site, off-diagonal couplings between the
s, p and d orbitals, and is able to reproduce the effects of arbitrary strains
on the band energies and effective masses in the full Brillouin zone. It
introduces only a few additional parameters and is free from any ambiguities
that might arise from the definition of the macroscopic strains as a function
of the atomic positions. We apply this model to silicon, germanium and their
alloys as an illustration. In particular, we make a detailed comparison of
tight-binding and ab initio data on strained Si, Ge and SiGe.Comment: Submitted to Phys. Rev.
Electronic structures of free-standing nanowires made from indirect bandgap semiconductor gallium phosphide
We present a theoretical study of the electronic structures of freestanding
nanowires made from gallium phosphide (GaP)--a III-V semiconductor with an
indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and
rectangular cross sections, and [111]-oriented GaP nanowires with hexagonal
cross sections. Based on tight binding models, both the band structures and
wave functions of the nanowires are calculated. For the [001]-oriented GaP
nanowires, the bands show anti-crossing structures, while the bands of the
[111]-oriented nanowires display crossing structures. Two minima are observed
in the conduction bands, while the maximum of the valence bands is always at
the -point. Using double group theory, we analyze the symmetry
properties of the lowest conduction band states and highest valence band states
of GaP nanowires with different sizes and directions. The band state wave
functions of the lowest conduction bands and the highest valence bands of the
nanowires are evaluated by spatial probability distributions. For practical
use, we fit the confinement energies of the electrons and holes in the
nanowires to obtain an empirical formula.Comment: 19 pages, 10 figure
Photoluminescence and photoluminescence excitation studies of lateral size effects in Zn_{1-x}Mn_xSe/ZnSe quantum disc samples of different radii
Quantum disc structures (with diameters of 200 nm and 100 nm) were prepared
from a Zn_{0.72}Mn_{0.28}Se/ZnSe single quantum well structure by electron beam
lithography followed by an etching procedure which combined dry and wet etching
techniques. The quantum disc structures and the parent structure were studied
by photoluminescence and photoluminescence excitation spectroscopy. For the
light-hole excitons in the quantum well region, shifts of the energy positions
are observed following fabrication of the discs, confirming that strain
relaxation occurs in the pillars. The light-hole exciton lines also sharpen
following disc fabrication: this is due to an interplay between strain effects
(related to dislocations) and the lateral size of the discs. A further
consequence of the small lateral sizes of the discs is that the intensity of
the donor-bound exciton emission from the disc is found to decrease with the
disc radius. These size-related effects occur before the disc radius is reduced
to dimensions necessary for lateral quantum confinement to occur but will
remain important when the discs are made small enough to be considered as
quantum dots.Comment: LaTeX2e, 13 pages, 6 figures (epsfig
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