Simulation of physical properties of the chalcogenide glass As2S3 using a density-functional-based tight-binding method

We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous As2S3. The models range from one containing defects that are both chemical (homopolar bonds) and topological (valence-alternation pairs) in nature to one that is defect-free (stoichiometric). The structural, vibrational, and electronic properties of the simulated models are in good agreement with experimental data where available. The electronic densities of states obtained for all models show clean optical band gaps. A certain degree of electron-state localization at the band edges is observed for all models, which suggests that photoinduced phenomena in chalcogenide glasses may not necessarily be attributed to the excitation of defects of only one particular kind

Hopping between Random Locations: Spectrum and Instanton

Euclidean random matrices appear in a broad class of physical problems involving disorder. The problem of determining their spectra can be mapped, using the replica method, into the study of a scalar field theory with an interaction of the type e^(psi^2). We apply the instanton method to study their spectral tails.Comment: 9 pages, Revtex, 2 postscript figure

A new type of charged defect in amorphous chalcogenides

We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--[S3]+, consisting of a four-fold coordinated arsenic site in a seesaw configuration and a three-fold coordinated sulfur site in a planar trigonal configuration, was found in several models. The valence-alternation pairs S3+-S1- are converted into [As4]--[S3]+ pairs under HOMO-to-LUMO electronic excitation. This structural transformation is accompanied by a decrease in the size of the HOMO-LUMO band gap, which suggests that such transformations could contribute to photo-darkening in these materials.Comment: 5 pages, 2 figure

Simultaneous bistability of qubit and resonator in circuit quantum electrodynamics

We explore the joint activated dynamics exhibited by two quantum degrees of freedom: a cavity mode oscillator which is strongly coupled to a superconducting qubit in the strongly coherently driven dispersive regime. Dynamical simulations and complementary measurements show a range of parameters where both the cavity and the qubit exhibit sudden simultaneous switching between two metastable states. This manifests in ensemble averaged amplitudes of both the cavity and qubit exhibiting a partial coherent cancellation. Transmission measurements of driven microwave cavities coupled to transmon qubits show detailed features which agree with the theory in the regime of simultaneous switching

Influence of copper on the electronic properties of amorphous chalcogenides

We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold near-linear and four-fold square-planar configurations, which apparently correspond to Cu(I) and Cu(II) oxidation states. The number of overcoordinated atoms, both arsenic and sulfur, grows with increasing concentration of copper. Overcoordinated sulfur is found in trigonal planar configuration, and overcoordinated (four-fold) arsenic is in tetrahedral configuration. Addition of copper suppresses the localization of lone-pair electrons on chalcogen atoms, and localized states at the top of the valence band are due to Cu 3d orbitals. Evidently, these additional Cu states, which are positioned at the same energies as the states due to ([As4]-)-([S_3]+) pairs, are responsible for masking photodarkening in Cu chalcogenides

Ultrafast phase-change logic device driven by melting processes.

The ultrahigh demand for faster computers is currently tackled by traditional methods such as size scaling (for increasing the number of devices), but this is rapidly becoming almost impossible, due to physical and lithographic limitations. To boost the speed of computers without increasing the number of logic devices, one of the most feasible solutions is to increase the number of operations performed by a device, which is largely impossible to achieve using current silicon-based logic devices. Multiple operations in phase-change-based logic devices have been achieved using crystallization; however, they can achieve mostly speeds of several hundreds of nanoseconds. A difficulty also arises from the trade-off between the speed of crystallization and long-term stability of the amorphous phase. We here instead control the process of melting through premelting disordering effects, while maintaining the superior advantage of phase-change-based logic devices over silicon-based logic devices. A melting speed of just 900 ps was achieved to perform multiple Boolean algebraic operations (e.g., NOR and NOT). Ab initio molecular-dynamics simulations and in situ electrical characterization revealed the origin (i.e., bond buckling of atoms) and kinetics (e.g., discontinuouslike behavior) of melting through premelting disordering, which were key to increasing the melting speeds. By a subtle investigation of the well-characterized phase-transition behavior, this simple method provides an elegant solution to boost significantly the speed of phase-change-based in-memory logic devices, thus paving the way for achieving computers that can perform computations approaching terahertz processing rates.This is the author's accepted manuscript. The final version is published by PNAS here: http://www.pnas.org/content/early/2014/08/27/1407633111.full.pdf+html?with-ds=yes

Atomistic origin of the enhanced crystallization speed and n-type conductivity in Bi-doped Ge-Sb-Te phase-change materials

Phase-change alloys are the functional materials at the heart of an emerging digital-storage technology. The GeTe-Sb2Te3 pseudo-binary systems, in particular the composition Ge2Sb2Te5 (GST), are one of a handful of materials which meet the unique requirements of a stable amorphous phase, rapid amorphous-to-crystalline phase transition, and significant contrasts in optical and electrical properties between material states. The properties of GST can be optimized by doping with p-block elements, of which Bi has interesting effects on the crystallisation kinetics and electrical properties. We have carried out a comprehensive simulational study of Bi-doped GST, looking at trends in behavior and properties as a function of dopant concentration. Our results reveal how Bi integrates into the host matrix, and provide insight into its enhancement of the crystallisation speed. We propose a straightforward explanation for the reversal of the charge-carrier sign beyond a critical doping threshold. We also investigate how Bi affects the optical properties of GST. The microscopic insight from this study may assist in the future selection of dopants to optimize the phase-change properties of GST, and also of other PCMs, and the general methods employed in this work should be applicable to the study of related materials, e.g. doped chalcogenide glasses.This is the final published version. It's also available from Wiley at http://onlinelibrary.wiley.com/doi/10.1002/adfm.201401202/pdf

Computer simulation of syringomyelia in dogs

Syringomyelia is a pathological condition in which fluid-filled cavities (syringes) form and expand in the spinal cord. Syringomyelia is often linked with obstruction of the craniocervical junction and a Chiari malformation, which is similar in both humans and animals. Some brachycephalic toy breed dogs such as Cavalier King Charles Spaniels (CKCS) are particularly predisposed. The exact mechanism of the formation of syringomyelia is undetermined and consequently with the lack of clinical explanation, engineers and mathematicians have resorted to computer models to identify possible physical mechanisms that can lead to syringes. We developed a computer model of the spinal cavity of a CKCS suffering from a large syrinx. The model was excited at the cranial end to simulate the movement of the cerebrospinal fluid (CSF) and the spinal cord due to the shift of blood volume in the cranium related to the cardiac cycle. To simulate the normal condition, the movement was prescribed to the CSF. To simulate the pathological condition, the movement of CSF was blocked

n-type chalcogenides by ion implantation.

Carrier-type reversal to enable the formation of semiconductor p-n junctions is a prerequisite for many electronic applications. Chalcogenide glasses are p-type semiconductors and their applications have been limited by the extraordinary difficulty in obtaining n-type conductivity. The ability to form chalcogenide glass p-n junctions could improve the performance of phase-change memory and thermoelectric devices and allow the direct electronic control of nonlinear optical devices. Previously, carrier-type reversal has been restricted to the GeCh (Ch=S, Se, Te) family of glasses, with very high Bi or Pb 'doping' concentrations (~5-11 at.%), incorporated during high-temperature glass melting. Here we report the first n-type doping of chalcogenide glasses by ion implantation of Bi into GeTe and GaLaSO amorphous films, demonstrating rectification and photocurrent in a Bi-implanted GaLaSO device. The electrical doping effect of Bi is observed at a 100 times lower concentration than for Bi melt-doped GeCh glasses.This work was supported by the UK EPSRC grants EP/I018417/1, EP/I019065/1 and EP/I018050/1.This is the author accepted manuscript. The final version is available from NPG via http://dx.doi.org/10.1038/ncomms634