First principles modelling of nucleation and growth during atomic layer deposition onto III-V substrates

Atomic layer deposition (ALD) is now used in semiconductor fabrication lines to deposit nanometre-thin oxide films, and has thus enabled the introduction of high-permittivity dielectrics into the CMOS gate stack. With interest increasing in transistors based on high mobility substrates, such as GaAs, we are investigating the surface treatments that may improve the interface characteristics. We focus on incubation periods of ALD processes on III-V substrates. We have applied first principles Density Functional Theory (DFT) to investigate detailed chemistry of these early stages of growth, specifically substrate and ALD precursor interaction. We have modelled the ‘clean-up’ effect by which organometallic precursors: trimethylaluminium (TMA) or hafnium and titanium amides clean arsenic oxides off the GaAs surface before ALD growth of dielectric commences and similar effect on Si3N4 substrate. Our simulations show that ‘clean-up’ of an oxide film strongly depends on precursor ligand, its affinity to the oxide and the redox character of the oxide. The predominant pathway for a metalloid oxide such as arsenic oxide is reduction, producing volatile molecules or gettering oxygen from less reducible oxides. An alternative pathway is non-redox ligand exchange, which allows non-reducible oxides (e.g. SiO2) to be cleaned-up. First principles study shows also that alkylamides are more susceptible to decomposition rather than migration on the oxide surface. This improved understanding of the chemical principles underlying ‘clean-up’ allows us to rationalize and predict which precursors will perform the reaction. The comparison is made between selection of metal chlorides, methyls and alkylamides precursors.

Biomimetics in design-oriented information systems research

Modern information systems (ISs) are becoming increasingly complex. Simultaneously, organizational changes are occurring more often and more rapidly. Therefore, emergent behavior and organic adaptivity are key advantages of ISs. In this paper, a design science research (DSR) question for design-oriented information systems research (DISR) is proposed: Can the application of biomimetic principles to IS design result in the creation of value by innovation? Accordingly, the properties of biological IS are analyzed, and these insights are crystallized into a theoretical framework to address the three major aspects of biomimetic ISs: user experience, information processing, and management cybernetics. On this basis, the research question is elaborated together with a starting point for a research methodology in biomimetic information systems.

Laminar Free Convection from a Vertically-Oriented Concentrated Photovoltaic Cell with Uniform Surface Heat Flux

This research project uses field measurements to investigate the cooling of a triple-junction, photovoltaic cell under natural convection when subjected to various amounts of insolation. The team built an experimental apparatus consisting of a mirror and Fresnel lens to concentrate light onto a triple-junction photovoltaic cell, mounted vertically on a copper heat sink. Measurements were taken year-round to provide a wide range of ambient conditions. A surface was then generated, in MATLAB, using Sparrow’s model for natural convection on a vertical plate under constant heat flux. This surface can be used to find the expected operating temperature of a cell at any location, given the ambient temperature and insolation. This research is an important contribution to the industry because it utilizes field data that represents how a cell would react under normal operation. It also extends the use of a well-known model from a one-sun environment to a multi-sun one.

Observation of C60 film formation on a highly oriented pyrolitic graphite substrate via scanning tunnelling microscopy

We have investigated the early stages in the adsorption process of C60 molecules on a highly oriented pyrolitic graphite (HOPG) substrate. C60 powder was thermally evaporated in UHV of 10−8 Pa conditions onto a freshly cleaved HOPG surface. We did not observe individual fullerenes on the substrate for the case of short deposition times and low evaporation rates. However, small islands of C60 molecules with an fcc structure could be observed when the deposition rate was about 0.2 nm/min and the total thickness was above 1 nm. The islands did not grow in the vicinity of the HOPG steps. The typical lateral dimensions of these islands were of the order of a few hundred square nanometers, having thickness of up to five monolayers. We modified the shapes and positions of these islands by the STM tip, using a small (less than 1 V) bias voltage.

Buoyancy driven flow and its stability in a horizontal rectangular channel with an arbitrary oriented transversal magnetic field

An MHD flow is considered which is relevant to horizontal Bridgman technique for crystal growth from a melt. In the unidirectional parallel flow approximation an analytical solution is found accounting for the finite rectangular cross section of the channel in the case of a vertical magnetic field. Numerical pseudo-spectral solutions are used in the cases of arbitrary magnetic field and gravity vector orientations. The vertical magnetic field (parallel to the gravity) is found to be he most effective to damp the flow, however, complicated flow profiles with "overvelocities" in the comers are typical in the case of a finite cross-section channel. The temperature distribution is shown to be dependent on the flow profile. The linear stability of the flow is investigated by use of the Chebyshev pseudospectral method. For the case of an infinite width channel the transversal rolls instability is investigated, and for the finite cross-section channel the longitudinal rolls instability is considered. The critical Gr number values are computed in the dependence of the Ha number and the wave number or the aspect ratio in the case of finite section.

Feature-oriented grid topology design for aerospace configurations

The last few years have seen a substantial increase in the geometric complexity for 3D flow simulation. In this paper we describe the challenges in generating computation grids for 3D aerospace configuations and demonstrate the progress made to eventually achieve a push button technology for CAD to visualized flow. Special emphasis is given to the interfacing from the grid generator to the flow solver by semi-automatic generation of boundary conditions during the grid generation process. In this regard, once a grid has been generated, push button technology of most commercial flow solvers has been achieved. This will be demonstrated by the ad hoc simulation for the Hopper configuration.

Arp2p, a potential substrate for NatB acetyltransferase in fission yeast, is important in actin patch nucleation and motility in arp2-1 and arm1 ts mutants

The actin cytoskeleton is a dynamic and complex structure in fission yeast that plays a major function in many cell processes including cellular growth, septa formation, endocytosis and cellular division. Computational studies have shown that Arp2p, which forms part of the Arp2/3 complex, is a potential substrate of NatB acetyltransferase which has specificity for proteins possessing an N-terminal Met-Asp or Met-Glu sequence motif. In arm1- mutants the loss of function of Arm1p, an auxillary subunit required for NatB activity, results in a temperature sensitive phenotype characterized by multiple septa, failure of endocytosis, and the inability to form actin cables. A temperature sensitive mutant of Schizosaccharomyces pombe arp2 gene exhibits a similar phenotype as seen by the formation of improper septa, slow growth, and the delocalization of actin patches. Four expression vectors encoding the open reading frames of arp2 and cdc8 (tropomyosin) were constructed with a modification changing the second residue to a Histidine, believed to mimic the charge distribution of natural acetylation by NatB. Constructs tested in normal yeast strains remained viable and grew normally in the presence of Met-His Arp2p and tropomyosin. Analysis of their ability to suppress the mutant phenotypes of arp2-1 and arm1- mutants is an area of research to be explored in future studies.

Towards agent-oriented model-driven architecture

Model Driven Architecture supports the transformation from reusable models to executable software. Business representations, however, cannot be fully and explicitly represented in such models for direct transformation into running systems. Thus, once business needs change, the language abstractions used by MDA (e.g. Object Constraint Language / Action Semantics), being low level, have to be edited directly. We therefore describe an Agent-oriented Model Driven Architecture (AMDA) that uses a set of business models under continuous maintenance by business people, reflecting the current business needs and being associated with adaptive agents that interpret the captured knowledge to behave dynamically. Three contributions of the AMDA approach are identified: 1) to Agent-oriented Software Engineering, a method of building adaptive Multi-Agent Systems; 2) to MDA, a means of abstracting high level business-oriented models to align executable systems with their requirements at runtime; 3) to distributed systems, the interoperability of disparate components and services via the agent abstraction.