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.

Transport Length Scales in Disordered Graphene-based Materials: Strong Localization Regimes and Dimensionality Effects

We report on a numerical study of quantum transport in disordered two dimensional graphene and graphene nanoribbons. By using the Kubo and the Landauer approaches, transport length scales in the diffusive (mean free path, charge mobilities) and localized regimes (localization lengths) are computed, assuming a short range disorder (Anderson-type). In agreement with localization scaling theory, the electronic systems are found to undergo a conventional Anderson localization in the zero temperature limit. Localization lengths in weakly disordered ribbons are found to differ by two orders of magnitude depending on their edge symmetry, but always remain several orders of magnitude smaller than those computed for 2D graphene for the same disorder strength. This pinpoints the role of transport dimensionality and edge effects.Comment: 4 pages, Phys. rev. Lett. (in press

Modelling of spin decoherence in a Si hole qubit perturbed by a single charge fluctuator

Spin qubits in semiconductor quantum dots are one of the promizing devices to realize a quantum processor. A better knowledge of the noise sources affecting the coherence of such a qubit is therefore of prime importance. In this work, we study the effect of telegraphic noise induced by the fluctuation of a single electric charge. We simulate as realistically as possible a hole spin qubit in a quantum dot defined electrostatically by a set of gates along a silicon nanowire channel. Calculations combining Poisson and time-dependent Schr\"odinger equations allow to simulate the relaxation and the dephasing of the hole spin as a function of time for a classical random telegraph signal. We show that dephasing time $T_2$ is well given by a two-level model in a wide range of frequency. Remarkably, in the most realistic configuration of a low frequency fluctuator, the system has a non-Gaussian behavior in which the phase coherence is lost as soon as the fluctuator has changed state. The Gaussian description becomes valid only beyond a threshold frequency $\omega_{th}$, when the two-level system reacts to the statistical distribution of the fluctuator states. We show that the dephasing time $T_{2}(\omega_{th})$ at this threshold frequency can be considerably increased by playing on the orientation of the magnetic field and the gate potentials, by running the qubit along "sweet" lines. However, $T_{2}(\omega_{th})$ remains bounded due to dephasing induced by the non-diagonal terms of the stochastic perturbation Hamiltonian. Our simulations reveal that the spin relaxation cannot be described cleanly in the two-level model because the coupling to higher energy hole levels impacts very strongly the spin decoherence. This result suggests that multi-level simulations including the coupling to phonons should be necessary to describe the relaxation phenomenon in this type of qubit

Quantum Communication with Quantum Dot Spins

Single electron spins in quantum dots are attractive for quantum communication because of their expected long coherence times. We propose a method to create entanglement between two remote spins based on the coincident detection of two photons emitted by the dots. Local nodes of several qubits can be realized using the dipole-dipole interaction between trions in neighboring dots and spectral addressing, allowing the realization of quantum repeater protocols. We have performed a detailed feasibility study of our proposal based on tight-binding calculations of quantum dot properties.Comment: 4 pages, 2 figures, new and improved version, explicit performance estimate

Magneto-transport Subbands Spectroscopy in InAs Nanowires

We report on magneto-transport measurements in InAs nanowires under large magnetic field (up to 55T), providing a direct spectroscopy of the 1D electronic band structure. Large modulations of the magneto-conductance mediated by an accurate control of the Fermi energy reveal the Landau fragmentation, carrying the fingerprints of the confined InAs material. Our numerical simulations of the magnetic band structure consistently support the experimental results and reveal key parameters of the electronic confinement.Comment: 13 Pages, 5 figure

Transport properties of 2D graphene containing structural defects

We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on two divacancy-type reconstructed defects. First, based on ab initio calculations, a tight-binding model is derived to describe the electronic structure of these defects. Then, semiclassical transport properties including the elastic mean free paths, mobilities and conductivities are computed using an order-N real-space Kubo-Greenwood method. A plateau of minimum conductivity ($\sigma^{min}_{sc}= 4e^2/\pi h$) is progressively observed as the density of defects increases. This saturation of the decay of conductivity to $\sigma^{min}_{sc}$ is associated with defect-dependent resonant energies. Finally, localization phenomena are captured beyond the semiclassical regime. An Anderson transition is predicted with localization lengths of the order of tens of nanometers for defect densities around 1%.Comment: 17 pages, 17 figures, submitted to Phys. Rev.

Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene

Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene and in a wide range of CNTs of different types to address this issue. The theoretical study is based on a tight-binding method and a force-constant model from which all possible electron-phonon couplings are computed. The electrical resistivity of graphene is found in very good agreement with experiments performed at high carrier density. A common methodology is applied to study the transition from 1D to 2D by considering CNTs with diameter up to 16 nm. It is found that the mobility in CNTs of increasing diameter converges to the same value, the mobility in graphene. This convergence is much faster at high temperature and high carrier density. For small-diameter CNTs, the mobility strongly depends on chirality, diameter, and existence of a bandgap.Comment: 12 page