21 research outputs found
Two-dimensional electronic transport in rubrene: the impact of inter-chain coupling
Organic semi-conductors have unique electronic properties and are important
systems both at the fundamental level and also for their applications in
electronic devices. In this article we focus on the particular case of rubrene
which has one of the best electronic transport properties for application
purposes. We show that this system can be well simulated by simple
tight-binding systems representing one-dimensional (1D) chains that are weakly
coupled to their neighboring chains in the same plane. This makes in principle
this rubrene system somehow intermediate between 1D and isotropic 2D models. We
analyse in detail the dc-transport and terahertz conductivity in the 1D and in
the anisotropic 2D models. The transient localisation scenario allows us to
reproduce satisfactorily some basics results such as mobility anisotropy and
orders of magnitude as well as ac-conductivity in the terahertz range. This
model shows in particular that even a weak inter-chain coupling is able to
improve notably the propagation along the chains. This suggest also that a
strong inter-chain coupling is important to get organic semi-conductors with
the best possible transport properties for applicative purposes.Comment: 21 pages, 17 figure
A map of high-mobility molecular semiconductors
The charge mobility of molecular semiconductors is limited by the large fluctuation of intermolecular transfer integrals, often referred to as off-diagonal dynamic disorder, which causes transient localization of the carriers’ eigenstates. Using a recently developed theoretical framework, we show here that the electronic structure of the molecular crystals determines its sensitivity to intermolecular fluctuations. We build a map of the transient localization lengths of high-mobility molecular semiconductors to identify what patterns of nearest-neighbour transfer integrals in the two-dimensional (2D) high-mobility plane protect the semiconductor from the effect of dynamic disorder and yield larger mobility. Such a map helps rationalizing the transport properties of the whole family of molecular semiconductors and is also used to demonstrate why common textbook approaches fail in describing this important class of materials. These results can be used to rapidly screen many compounds and design new ones with optimal transport characteristics
Transition-metal interactions in aluminum-rich intermetallics
The extension of the first-principles generalized pseudopotential theory
(GPT) to transition-metal (TM) aluminides produces pair and many-body
interactions that allow efficient calculations of total energies. In
aluminum-rich systems treated at the pair-potential level, one practical
limitation is a transition-metal over-binding that creates an unrealistic TM-TM
attraction at short separations in the absence of balancing many-body
contributions. Even with this limitation, the GPT pair potentials have been
used effectively in total-energy calculations for Al-TM systems with TM atoms
at separations greater than 4 AA. An additional potential term may be added for
systems with shorter TM atom separations, formally folding repulsive
contributions of the three- and higher-body interactions into the pair
potentials, resulting in structure-dependent TM-TM potentials. Towards this
end, we have performed numerical ab-initio total-energy calculations using VASP
(Vienna Ab Initio Simulation Package) for an Al-Co-Ni compound in a particular
quasicrystalline approximant structure. The results allow us to fit a
short-ranged, many-body correction of the form a(r_0/r)^{b} to the GPT pair
potentials for Co-Co, Co-Ni, and Ni-Ni interactions.Comment: 18 pages, 5 figures, submitted to PR
Localization of Dirac electrons by Moire patterns in graphene bilayers
We study the electronic structure of two Dirac electron gazes coupled by a
periodic Hamiltonian such as it appears in rotated graphene bilayers. Ab initio
and tight-binding approaches are combined and show that the spatially periodic
coupling between the two Dirac electron gazes can renormalize strongly their
velocity. We investigate in particular small angles of rotation and show that
the velocity tends to zero in this limit. The localization is confirmed by an
analysis of the eigenstates which are localized essentially in the AA zones of
the Moire patterns.Comment: 4 pages, 5 figure
Chiral-like tunneling of electrons in two-dimensional semiconductors with Rashba spin-orbit coupling
The unusual tunneling effects of massless chiral fermions (mCF) and massive chiral fermions (MCF) in a single layer graphene and bilayer graphene represent some of the most bizarre quantum transport phenomena in condensed matter system. Here we show that in a two-dimensional semiconductor with Rashba spin-orbit coupling (R2DEG), the real-spin chiral-like tunneling of electrons at normal incidence simultaneously exhibits features of mCF and MCF. The parabolic branch of opposite spin in R2DEG crosses at a Dirac-like point and has a band turning point. These features generate transport properties not found in usual two-dimensional electron gas. Albeit its π Berry phase, electron backscattering is present in R2DEG. An electron mimics mCF if its energy is in the vicinity of the subband crossing point or it mimics MCF if its energy is near the subband minima