1,846 research outputs found
Disorder-free localization around the conduction band edge of crossing and kinked silicon nanowires
We explore ballistic regime quantum transport characteristics of
oxide-embedded crossing and kinked silicon nanowires (NWs) within a large-scale
empirical pseudopotential electronic structure framework, coupled to the
Kubo-Greenwood transport analysis. A real-space wave function study is
undertaken and the outcomes are interpreted together with the findings of
ballistic transport calculations. This reveals that ballistic transport edge
lies tens to hundreds of millielectron volts above the lowest unoccupied
molecular orbital, with a substantial number of localized states appearing in
between, as well as above the former. We show that these localized states are
not due to the oxide interface, but rather core silicon-derived. They manifest
the wave nature of electrons brought to foreground by the reflections
originating from NW junctions and bends. Hence, we show that the crossings and
kinks of even ultraclean Si NWs possess a conduction band tail without a
recourse to atomistic disorder.Comment: Published version, 7 pages, 9 figure
Energetics, forces, and quantized conductance in jellium modeled metallic nanowires
Energetics and quantized conductance in jellium modeled nanowires are
investigated using the local density functional based shell correction method,
extending our previous study of uniform in shape wires [C. Yannouleas and U.
Landman, J. Phys. Chem. B 101, 5780 (1997)] to wires containing a variable
shaped constricted region. The energetics of the wire (sodium) as a function of
the length of the volume conserving, adiabatically shaped constriction leads to
formation of self selecting magic wire configurations. The variations in the
energy result in oscillations in the force required to elongate the wire and
are directly correlated with the stepwise variations of the conductance of the
nanowire in units of 2e^2/h. The oscillatory patterns in the energetics and
forces, and the correlated stepwise variation in the conductance are shown,
numerically and through a semiclassical analysis, to be dominated by the
quantized spectrum of the transverse states at the narrowmost part of the
constriction in the wire.Comment: Latex/Revtex, 11 pages with 5 Postscript figure
Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model
We investigate the elongation and breaking process of metallic nanowires
using the ultimate jellium model in self-consistent density-functional
calculations of the electron structure. In this model the positive background
charge deforms to follow the electron density and the energy minimization
determines the shape of the system. However, we restrict the shape of the wires
by assuming rotational invariance about the wire axis. First we study the
stability of infinite wires and show that the quantum mechanical
shell-structure stabilizes the uniform cylindrical geometry at given magic
radii. Next, we focus on finite nanowires supported by leads modeled by
freezing the shape of a uniform wire outside the constriction volume. We
calculate the conductance during the elongation process using the adiabatic
approximation and the WKB transmission formula. We also observe the correlated
oscillations of the elongation force. In different stages of the elongation
process two kinds of electronic structures appear: one with extended states
throughout the wire and one with an atom-cluster like unit in the constriction
and with well localized states. We discuss the origin of these structures.Comment: 11 pages, 8 figure
First-principles calculation of mechanical properties of Si <001> nanowires and comparison to nanomechanical theory
We report the results of first-principles density functional theory
calculations of the Young's modulus and other mechanical properties of
hydrogen-passivated Si nanowires. The nanowires are taken to have
predominantly {100} surfaces, with small {110} facets according to the Wulff
shape. The Young's modulus, the equilibrium length and the constrained residual
stress of a series of prismatic beams of differing sizes are found to have size
dependences that scale like the surface area to volume ratio for all but the
smallest beam. The results are compared with a continuum model and the results
of classical atomistic calculations based on an empirical potential. We
attribute the size dependence to specific physical structures and interactions.
In particular, the hydrogen interactions on the surface and the charge density
variations within the beam are quantified and used both to parameterize the
continuum model and to account for the discrepancies between the two models and
the first-principles results.Comment: 14 pages, 10 figure
Dependence of the electronic structure of self-assembled InGaAs/GaAs quantum dots on height and composition
While electronic and spectroscopic properties of self-assembled
In_{1-x}Ga_{x}As/GaAs dots depend on their shape, height and alloy
compositions, these characteristics are often not known accurately from
experiment. This creates a difficulty in comparing measured electronic and
spectroscopic properties with calculated ones. Since simplified theoretical
models (effective mass, k.p, parabolic models) do not fully convey the effects
of shape, size and composition on the electronic and spectroscopic properties,
we offer to bridge the gap by providing accurately calculated results as a
function of the dot height and composition. Prominent results are the
following. (i) Regardless of height and composition, the electron levels form
shells of nearly degenerate states. In contrast, the hole levels form shells
only in flat dots and near the highest hole level (HOMO). (ii) In alloy dots,
the electrons' ``s-p'' splitting depends weakly on height, while the ``p-p''
splitting depends non-monotonically. In non-alloyed InAs/GaAs dots, both these
splittings depend weakly on height. For holes in alloy dots, the ``s-p''
splitting decreases with increasing height, whereas the ``p-p'' splitting
remains nearly unchaged. Shallow, non-alloyed dots have a ``s-p'' splitting of
nearly the same magnitude, whereas the ``p-p'' splitting is larger. (iii) As
height increases, the ``s'' and ``p'' character of the wavefunction of the HOMO
becomes mixed, and so does the heavy- and light-hole character. (iv) In alloy
dots, low-lying hole states are localized inside the dot. Remarkably, in
non-alloyed InAs/GaAs dots these states become localized at the interface as
height increases. This localization is driven by the biaxial strain present in
the nanostructure.Comment: 14 pages, 12 figure
Role of local fields in the optical properties of silicon nanocrystals using the tight binding approach
The role of local fields in the optical response of silicon nanocrystals is
analyzed using a tight binding approach. Our calculations show that, at
variance with bulk silicon, local field effects dramatically modify the silicon
nanocrystal optical response. An explanation is given in terms of surface
electronic polarization and confirmed by the fair agreement between the tight
binding results and that of a classical dielectric model. From such a
comparison, it emerges that the classical model works not only for large but
also for very small nanocrystals. Moreover, the dependence on size of the
optical response is discussed, in particular treating the limit of large size
nanocrystals.Comment: 4 pages, 4 figure
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