Xavier Cartoixà

Quantum-size effects in hafnium-oxide resistive switching

Discrete changes of conductance of the order of G0 = 2e2/h reported during the unipolar reset transitions of Pt/HfO2/Pt structures are interpreted as the signature of atomic-size variations of the conducting filament (CF) nanostructure. Our results suggest that the reset occurs in two phases: a progressive narrowing of the CF to the limit of a quantum wire (QW) followed by the opening of a spatial gap that exponentially reduces the CF transmission. First principles calculations show that oxygen vacancy paths in HfO2 with single- to few-atom diameters behave as QWs and are capable of carrying current with G0 conductance.

A simple drain current model for Schottky-barrier carbon nanotube field effect transistors

We report on a new computational model to efficiently simulate carbon nanotube-based field effect transistors (CNT-FET). In the model, a central region is formed by a semiconducting nanotube that acts as the conducting channel, surrounded by a thin oxide layer and a metal gate electrode. At both ends of the semiconducting channel, two semi-infinite metallic reservoirs act as source and drain contacts. The current–voltage characteristics are computed using the Landauer formalism, including the effect of the Schottky barrier physics. The main operational regimes of the CNT-FET are described, including thermionic and tunnel current components, capturing ambipolar conduction, multichannel ballistic transport and electrostatics dominated by the nanotube capacitance. The calculations are successfully compared to results given by more sophisticated methods based on non-equilibrium Greens function formalism (NEGF).

Resonant interband tunneling spin filter

We propose an InAs/GaSb/AlSb-based asymmetric resonant interband tunneling diode as a spin filter. The interband design exploits large valence band spin–orbit interaction to provide strong spin selectivity, without suffering from fast hole spin relaxation. Spin filtering efficiency is also enhanced by the reduction of tunneling through quasibound states near the zone center, where spin spitting vanishes and spin selectivity is difficult. Our calculations show that, when coupled with an emitter or collector capable of lateral momentum selectivity, the asymmetric resonant interband tunneling diode can achieve significant spin filtering in conventional nonmagnetic semiconductor heterostructures under zero magnetic field.

Numerical spurious solutions in the effective mass approximation

We have characterized a class of spurious solutions that appears when using the finite difference method to solve the effective mass approximation equations. We find that the behavior of these solutions as predicted by our model shows excellent agreement with numerical results. Using this interpretation we find a set of analytical expressions for conditions that the Luttinger parameters must satisfy to avoid spurious solutions. Finally, we use these conditions to check commonly used sets of parameters for their potential for generating this class of spurious solutions.

Molecular Doping and Subsurface Dopant Reactivation in Si Nanowires

Impurity doping in semiconductor nanowires, while increasingly well understood, is not yet controllable at a satisfactory degree. The large surface-to-volume area of these systems, however, suggests that adsorption of the appropriate molecular complexes on the wire sidewalls could be a viable alternative to conventional impurity doping. We perform first-principles electronic structure calculations to assess the possibility of n- and p-type doping of Si nanowires by exposure to NH(3) and NO(2). Besides providing a full rationalization of the experimental results recently obtained in mesoporous Si, our calculations show that while NH(3) is a shallow donor, NO(2) yields p-doping only when passive surface segregated B atoms are present.

Theory of defects in one-dimensional systems: application to Al-catalyzed Si nanowires.

The energetic cost of creating a defect within a host material is given by the formation energy. Here we present a formulation allowing the calculation of formation energies in one-dimensional nanostructures which overcomes the difficulties involved in applying the bulk formalism and the possible passivation of the surface. We also develop a formula for the Madelung correction for general dielectric tensors. We apply this formalism to the technologically important case of Al-nanoparticle-catalyzed Si nanowires, obtaining Al concentrations significantly larger than in their bulk counterparts and predicting the fast consumption of the nanoparticles when the wires are grown on n-type substrates.

Multi-scale quantum point contact model for filamentary conduction in resistive random access memories devices

We depart from first-principle simulations of electron transport along paths of oxygen vacancies in HfO2 to reformulate the Quantum Point Contact (QPC) model in terms of a bundle of such vacancy paths. By doing this, the number of model parameters is reduced and a much clearer link between the microscopic structure of the conductive filament (CF) and its electrical properties can be provided. The new multi-scale QPC model is applied to two different HfO2-based devices operated in the unipolar and bipolar resistive switching (RS) modes. Extraction of the QPC model parameters from a statistically significant number of CFs allows revealing significant structural differences in the CF of these two types of devices and RS modes.

Thermal Rectification by Design in Telescopic Si Nanowires.

We show that thermal rectification by design is possible by joining/growing Si nanowires (SiNWs) with sections of appropriately selected diameters (i.e., telescopic nanowires). This is done, first, by showing that the heat equation can be applied at the nanoscale (NW diameters down to 5 nm). We (a) obtain thermal conductivity versus temperature, κ(T), curves from molecular dynamics (MD) simulations for SiNWs of three different diameters, then (b) we conduct MD simulations of a telescopic NW built as the junction of two segments with different diameters, and afterward (c) we verify that the MD results for thermal rectification in telescopic NWs are very well reproduced by the heat equation with κ(T) of the segments from MD. Second, we apply the heat equation to predict the amount of thermal rectification in a variety of telescopic SiNWs with segments made from SiNWs where κ(T) has been experimentally measured, obtaining r values up to 50%. This methodology can be applied to predict the thermal rectification of arbitrary heterojunctions as long as the κ(T) data of the constituents are available.

Modeling Spin-Dependent Transport in InAs/GaSb/AlSb Resonant Tunneling Structures

The Rashba effect resonant tunneling diode is a candidate for achieving spin polarizing under zero magnetic field using only conventional non-magnetic III–V semiconductor heterostructures. We point out the challenges involved based on simple arguments, and offer strategies for overcoming these difficulties. We present modeling results that demonstrate the benefits of the InAs/GaSb/AlSb-based asymmetric resonant interband tunneling diode (a-RITD) for spin filtering applications.

Bidirectional resonant tunneling spin pump

We propose a mechanism for achieving bidirectional spin pumping in conventional nonmagnetic semiconductor resonant tunneling heterostructures under zero magnetic field. The device is designed specifically to take advantage of the special spin configuration described by the Rashba effect in asymmetric quantum wells. It induces the simultaneous flow of oppositely spin-polarized current components in opposite directions through spin-dependent resonant tunneling, and can thus generate significant levels of spin current with very little net electrical current across the tunnel structure, a condition characterized by a greater-than-unity current spin polarization. We also present modeling results on temperature dependence and finite device size effects.