Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

In the past ten years we have witnessed a revival of, and subsequent rapid expansion in, the research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate for GaN and related alloys, the availability of high-quality large bulk single crystals, the strong luminescence demonstrated in optically pumped lasers and the prospects of gaining control over its electrical conductivity have led a large number of groups to turn their research for electronic and photonic devices to ZnO in its own right. The high electron mobility, high thermal conductivity, wide and direct band gap and large exciton binding energy make ZnO suitable for a wide range of devices, including transparent thin-film transistors, photodetectors, light-emitting diodes and laser diodes that operate in the blue and ultraviolet region of the spectrum. In spite of the recent rapid developments, controlling the electrical conductivity of ZnO has remained a major challenge. While a number of research groups have reported achieving p-type ZnO, there are still problems concerning the reproducibility of the results and the stability of the p-type conductivity. Even the cause of the commonly observed unintentional n-type conductivity in as-grown ZnO is still under debate. One approach to address these issues consists of growing high-quality single crystalline bulk and thin films in which the concentrations of impurities and intrinsic defects are controlled. In this review we discuss the status of ZnO as a semiconductor. We first discuss the growth of bulk and epitaxial films, growth conditions and their influence on the incorporation of native defects and impurities. We then present the theory of doping and native defects in ZnO based on density-functional calculations, discussing the stability and electronic structure of native point defects and impurities and their influence on the electrical conductivity and optical properties of ZnO. We pay special attention to the possible causes of the unintentional n-type conductivity, emphasize the role of impurities, critically review the current status of p-type doping and address possible routes to controlling the electrical conductivity in ZnO. Finally, we discuss band-gap engineering using MgZnO and CdZnO alloys.

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Fundamentals of zinc oxide as a semiconductor

We have performed a comprehensive first-principles investigation of native point defects in ZnO based on density functional theory within the local density approximation (LDA) as well as the $\mathrm{LDA}+U$ approach for overcoming the band-gap problem. Oxygen deficiency, manifested in the form of oxygen vacancies and zinc interstitials, has long been invoked as the source of the commonly observed unintentional $n$-type conductivity in ZnO. However, contrary to the conventional wisdom, we find that native point defects are very unlikely to be the cause of unintentional $n$-type conductivity. Oxygen vacancies, which have most often been cited as the cause of unintentional doping, are deep rather than shallow donors and have high formation energies in $n$-type ZnO (and are therefore unlikely to form). Zinc interstitials are shallow donors, but they also have high formation energies in $n$-type ZnO and are fast diffusers with migration barriers as low as $0.57\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$; they are therefore unlikely to be stable. Zinc antisites are also shallow donors but their high formation energies (even in Zn-rich conditions) render them unlikely to be stable under equilibrium conditions. We have, however, identified a different low-energy atomic configuration for zinc antisites that may play a role under nonequilibrium conditions such as irradiation. Zinc vacancies are deep acceptors and probably related to the frequently observed green luminescence; they act as compensating centers in $n$-type ZnO. Oxygen interstitials have high formation energies; they can occur as electrically neutral split interstitials in semi-insulating and $p$-type materials or as deep acceptors at octahedral interstitial sites in $n$-type ZnO. Oxygen antisites have very high formation energies and are unlikely to exist in measurable concentrations under equilibrium conditions. Based on our results for migration energy barriers, we calculate activation energies for self-diffusion and estimate defect-annealing temperatures. Our results provide a guide to more refined experimental studies of point defects in ZnO and their influence on the control of $p$-type doping.

Native point defects in ZnO

Nanomaterials, such as metal or semiconductor nanoparticles and nanorods, exhibit similar dimensions to those of biomolecules, such as proteins (enzymes, antigens, antibodies) or DNA. The integration of nanoparticles, which exhibit unique electronic, photonic, and catalytic properties, with biomaterials, which display unique recognition, catalytic, and inhibition properties, yields novel hybrid nanobiomaterials of synergetic properties and functions. This review describes recent advances in the synthesis of biomolecule-nanoparticle/nanorod hybrid systems and the application of such assemblies in the generation of 2D and 3D ordered structures in solutions and on surfaces. Particular emphasis is directed to the use of biomolecule-nanoparticle (metallic or semiconductive) assemblies for bioanalytical applications and for the fabrication of bioelectronic devices.

Integrated Nanoparticle–Biomolecule Hybrid Systems: Synthesis, Properties, and Applications

The optoelectronic properties of polymeric semiconductor materials can be utilized for the fabrication of organic electronic and photonic devices. When key structural requirements are met, these materials exhibit unique properties such as solution processability, large charge transporting capabilities, and/or broad optical absorption. In this review recent developments in the area of π-conjugated polymeric semiconductors for organic thin-film (or field-effect) transistors (OTFTs or OFETs) and bulk-heterojunction photovoltaic (or solar) cell (BHJ-OPV or OSC) applications are summarized and analyzed.

π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications†

A novel low temperature integration of hybrid CMOS devices on flexible substrates

Phosphorus and arsenic penetration studies from P- and As-doped polycrystalline silicon through HfSixOy and HfSixOyNz (18% N) alternate gate dielectric candidates films into Si(100) are presented using a combination of chemical etching and secondary ion mass spectrometry (SIMS). Penetration is observed through HfSixOy after 1050 and 1000 °C rapid thermal annealing for As and P, respectively. In contrast, As or P dopant penetration is at the SIMS limit of detection for HfSixOyNz films. By modeling the P and As depth profiles in the Si substrate, their respective diffusivities in HfSixOy are higher than the corresponding diffusivities in SiO2. The enhanced dopant diffusivity observed in HfSixOy is proposed to be due to grain boundary formation in the dielectric after crystallization from annealing.

Phosphorus and arsenic penetration studies through HfSixOy and HfSixOyNz films

The emitter plate 60 of a field emission flat panel display device includes a layer 68 of a resistive material and a mesh-like structure 62 of an electrically conductive material. A conductive plate 78 is also formed on top of resistive coating 68 within the spacing defined by the meshes of conductor 62. Microtip emitters 70; illustratively in the shape of cones, are formed on the upper surface of conductive plate 78. With this configuration, all of the microtip emitters 70 will be at an equal potential by virtue of their electrical connection to conductive plate 78. In one embodiment, a single conductive plate 82 is positioned within each mesh spacing of conductor 80; in another embodiment, four conductive plates 92 are symmetrically positioned within each mesh spacing of conductor 90. Also disclosed is an arrangement of emitter clusters comprising conductive plates 102 having a plurality of microtip emitters 104 formed thereon, or spaced therefrom by a thin layer of resistive material, each cluster adjacent and laterally spaced from a stripe conductor 100 by a region 106 of a resistive material. The conductive stripes 100 are substantially parallel to each other, are spaced from one another by two conductive plates 102, and are joined by bus regions 110 outside the active area of the display.

Clustered field emission microtips adjacent stripe conductors

An anode plate 40 for use in a field emission flat panel display device comprises a transparent planar substrate 42 having a plurality of electrically conductive, parallel stripes 46 comprising the anode electrode of the device, which are covered by phosphors 48R, 48G and 48B, and a gettering material 52 in the interstices of the stripes 46. The gettering material 52 is preferably selected from among zirconium-vanadium-iron and barium. The getter 52 may be thermally reactivated by passing a current through it at selected times, or by electron bombardment from microtips on the emitter substrate. The getter 52 may be formed on a substantially opaque, electrically insulating material 50 affixed to substrate 42 in the spaces formed between conductors 46, which acts as a barrier to the passage of ambient light into and out of the device. Methods of fabricating the getter stripes 52 on the anode plate 40 are disclosed.

Method of making a field emission device anode plate having an integrated getter

Multilayer composites that utilize polymeric and brittle inorganic films are essential components for extending the lifetimes and exploiting the flexibility of many electronic devices. However, crack formation within the brittle inorganic layers that arise from defects as well as the flexing of these multilayer composite materials allows the influx of atmospheric water, a major source of device degradation. Thus, a composite material that can initiate self-healing upon the influx of environmental water through defects or stress-induced cracks would find potential applications in multilayer composite materials for permeation barriers. In the present study, the reactive metal oxide precursor TiCl4 is encapsulated within the pores of a degradable polymer, poly(lactic acid) (PLA). Electrospun PLA fibers are found to be reactive to atmospheric water leading to the hydrolysis of the degradable polymer shell and subsequent release of the reactive metal oxide precursor. Release of the reactive TiCl4 from the pores results in hydrolysis of the metal oxide precursor, forming solid titanium oxides at the surface of the fibers. The efficacy of this self-healing delivery system is also demonstrated by the integration of these reactive fibers in the polymer planarization layer, poly(methyl methacrylate), of a multilayer film, upon which an alumina barrier layer is deposited. The introduction of nanocracks in the alumina barrier layer lead to the release of the metal oxide precursor from the pores of the fibers and the formation of titanium dioxide nanoparticles within the crack and upon the thin film surface. In this study the first delivery system that may find utility for the self-healing of multilayer barrier films through the site-specific delivery of metal oxide nanoparticles through smart reactive composite fibers is established.

Bruce E. Gnade

Papers

A novel low temperature integration of hybrid CMOS devices on flexible substrates

Phosphorus and arsenic penetration studies through HfSixOy and HfSixOyNz films

Clustered field emission microtips adjacent stripe conductors

Method of making a field emission device anode plate having an integrated getter

A delivery system for self-healing inorganic films