283 research outputs found
Incoherent Transport through Molecules on Silicon in the vicinity of a Dangling Bond
We theoretically study the effect of a localized unpaired dangling bond (DB)
on occupied molecular orbital conduction through a styrene molecule bonded to a
n++ H:Si(001)-(2x1) surface. For molecules relatively far from the DB, we find
good agreement with the reported experiment using a model that accounts for the
electrostatic contribution of the DB, provided we include some dephasing due to
low lying phonon modes. However, for molecules within 10 angstrom to the DB, we
have to include electronic contribution as well along with higher dephasing to
explain the transport features.Comment: 9 pages, 5 figure
Silicon-based molecular electronics
Molecular electronics on silicon has distinct advantages over its metallic
counterpart. We describe a theoretical formalism for transport through
semiconductor-molecule heterostructures, combining a semi-empirical treatment
of the bulk silicon bandstructure with a first-principles description of the
molecular chemistry and its bonding with silicon. Using this method, we
demonstrate that the presence of a semiconducting band-edge can lead to a novel
molecular resonant tunneling diode (RTD) that shows negative differential
resistance (NDR) when the molecular levels are driven by an STM potential into
the semiconducting band-gap. The peaks appear for positive bias on a p-doped
and negative for an n-doped substrate. Charging in these devices is compromised
by the RTD action, allowing possible identification of several molecular
highest occupied (HOMO) and lowest unoccupied (LUMO) levels. Recent experiments
by Hersam et al. [1] support our theoretical predictions.Comment: Author list is reverse alphabetical. All authors contributed equally.
Email: rakshit/liangg/ ghosha/[email protected]
Rotational superstructure in van der Waals heterostructure of self-assembled C60 monolayer on the WSe2 surface
Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance.</p
Ab initio simulations of the kinetic properties of the hydrogen monomer on graphene
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on
graphene is important in many fields. The kinetic properties of
hydrogen-isotope (H, D and T) monomers were simulated using a composite method
consisting of density functional theory, density functional perturbation theory
and harmonic transition state theory. The kinetic changes of the magnetic
property and the aromatic bond of the hydrogenated graphene during the
desorption and diffusion of the hydrogen monomer was discussed. The vibrational
zero-point energy corrections in the activation energies were found to be
significant, ranging from 0.072 to 0.205 eV. The results obtained from
quantum-mechanically modified harmonic transition state theory were compared
with the ones obtained from classical-limit harmonic transition state theory
over a wide temperature range. The phonon spectra of hydrogenated graphene were
used to closely explain the (reversed) isotope effects in the prefactor,
activation energy and jump frequency of the hydrogen monomer. The kinetic
properties of the hydrogen-isotope monomers were simulated under conditions of
annealing for 10 minutes and of heating at a constant rate (1.0 K/s). The
isotope effect was observed; that is, a hydrogen monomer of lower mass is
desorbed and diffuses more easily (with lower activation energies). The results
presented herein are very similar to other reported experimental observations.
This study of the kinetic properties of the hydrogen monomer and many other
involved implicit mechanisms provides a better understanding of the interaction
between hydrogen and graphene.Comment: Accepted by J. Phys. Chem.
Control and Characterization of Individual Grains and Grain Boundaries in Graphene Grown by Chemical Vapor Deposition
The strong interest in graphene has motivated the scalable production of high
quality graphene and graphene devices. Since large-scale graphene films
synthesized to date are typically polycrystalline, it is important to
characterize and control grain boundaries, generally believed to degrade
graphene quality. Here we study single-crystal graphene grains synthesized by
ambient CVD on polycrystalline Cu, and show how individual boundaries between
coalescing grains affect graphene's electronic properties. The graphene grains
show no definite epitaxial relationship with the Cu substrate, and can cross Cu
grain boundaries. The edges of these grains are found to be predominantly
parallel to zigzag directions. We show that grain boundaries give a significant
Raman "D" peak, impede electrical transport, and induce prominent weak
localization indicative of intervalley scattering in graphene. Finally, we
demonstrate an approach using pre-patterned growth seeds to control graphene
nucleation, opening a route towards scalable fabrication of single-crystal
graphene devices without grain boundaries.Comment: New version with additional data. Accepted by Nature Material
Brassinolide interacts with auxin and ethylene in the root gravitropic response of maize ( Zea mays )
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/72956/1/j.0031-9317.2004.00356.x.pd
Electrical resistance: an atomistic view
This tutorial article presents a "bottom-up" view of electrical resistance
starting from something really small, like a molecule, and then discussing the
issues that arises as we move to bigger conductors. Remarkably, no serious
quantum mechanics is needed to understand electrical conduction through
something really small, except for unusual things like the Kondo effect that
are seen only for a special range of parameters. This article starts with
energy level diagrams (section 2), shows that the broadening that accompanies
coupling limits the conductance to a maximum of q^2/h per level (sections 3,
4), describes how a change in the shape of the self-consistent potential
profile can turn a symmetric current-voltage characteristic into a rectifying
one (sections 5, 6), shows that many interesting effects in molecular
electronics can be understood in terms of a simple model (section 7),
introduces the non-equilibrium Green function (NEGF) formalism as a
sophisticated version of this simple model with ordinary numbers replaced by
appropriate matrices (section 8) and ends with a personal view of unsolved
problems in the field of nanoscale electron transport (section 9). Appendix A
discusses the Coulomb blockade regime of transport, while appendix B presents a
formal derivation of the NEGF equations. MATLAB codes for numerical examples
are listed in the appendix C
Vertical integration for full outsourcing: growth and internationalization of a portuguese packaging firm
Based on a case study of a Portuguese packaging firm, this paper examines how vertical integration of the supplier serves as a vehicle for the full outsourcing of the client firms' needs in a solution that reduces transaction costs, favors specialization, and permits small and mediumsized firms to develop competencies that may be exploited in a wide array of projects. Vertical integration by the supplier (a governance decision) is a strategic response to changes in the sourcing model of the clients. Client-supplier relationships have inter-spatial and inter-temporal value that surpasses spot market exchanges
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