Architectures and design patterns for functional design of logic control and diagnostics in industrial automation

Recently in most of the industrial automation process an ever increasing degree of automation has been observed. This increasing is motivated by the higher requirement of systems with great performance in terms of quality of products/services generated, productivity, efficiency and low costs in the design, realization and maintenance. This trend in the growth of complex automation systems is rapidly spreading over automated manufacturing systems (AMS), where the integration of the mechanical and electronic technology, typical of the Mechatronics, is merging with other technologies such as Informatics and the communication networks. An AMS is a very complex system that can be thought constituted by a set of flexible working stations, one or more transportation systems. To understand how this machine are important in our society let considerate that every day most of us use bottles of water or soda, buy product in box like food or cigarets and so on. Another important consideration from its complexity derive from the fact that the the consortium of machine producers has estimated around 350 types of manufacturing machine. A large number of manufacturing machine industry are presented in Italy and notably packaging machine industry,in particular a great concentration of this kind of industry is located in Bologna area; for this reason the Bologna area is called “packaging valley”. Usually, the various parts of the AMS interact among them in a concurrent and asynchronous way, and coordinate the parts of the machine to obtain a desiderated overall behaviour is an hard task. Often, this is the case in large scale systems, organized in a modular and distributed manner. Even if the success of a modern AMS from a functional and behavioural point of view is still to attribute to the design choices operated in the definition of the mechanical structure and electrical electronic architecture, the system that governs the control of the plant is becoming crucial, because of the large number of duties associated to it. Apart from the activity inherent to the automation of themachine cycles, the supervisory system is called to perform other main functions such as: emulating the behaviour of traditional mechanical members thus allowing a drastic constructive simplification of the machine and a crucial functional flexibility; dynamically adapting the control strategies according to the different productive needs and to the different operational scenarios; obtaining a high quality of the final product through the verification of the correctness of the processing; addressing the operator devoted to themachine to promptly and carefully take the actions devoted to establish or restore the optimal operating conditions; managing in real time information on diagnostics, as a support of the maintenance operations of the machine. The kind of facilities that designers can directly find on themarket, in terms of software component libraries provides in fact an adequate support as regard the implementation of either top-level or bottom-level functionalities, typically pertaining to the domains of user-friendly HMIs, closed-loop regulation and motion control, fieldbus-based interconnection of remote smart devices. What is still lacking is a reference framework comprising a comprehensive set of highly reusable logic control components that, focussing on the cross-cutting functionalities characterizing the automation domain, may help the designers in the process of modelling and structuring their applications according to the specific needs. Historically, the design and verification process for complex automated industrial systems is performed in empirical way, without a clear distinction between functional and technological-implementation concepts and without a systematic method to organically deal with the complete system. Traditionally, in the field of analog and digital control design and verification through formal and simulation tools have been adopted since a long time ago, at least for multivariable and/or nonlinear controllers for complex time-driven dynamics as in the fields of vehicles, aircrafts, robots, electric drives and complex power electronics equipments. Moving to the field of logic control, typical for industrial manufacturing automation, the design and verification process is approached in a completely different way, usually very “unstructured”. No clear distinction between functions and implementations, between functional architectures and technological architectures and platforms is considered. Probably this difference is due to the different “dynamical framework”of logic control with respect to analog/digital control. As a matter of facts, in logic control discrete-events dynamics replace time-driven dynamics; hence most of the formal and mathematical tools of analog/digital control cannot be directly migrated to logic control to enlighten the distinction between functions and implementations. In addition, in the common view of application technicians, logic control design is strictly connected to the adopted implementation technology (relays in the past, software nowadays), leading again to a deep confusion among functional view and technological view. In Industrial automation software engineering, concepts as modularity, encapsulation, composability and reusability are strongly emphasized and profitably realized in the so-calledobject-oriented methodologies. Industrial automation is receiving lately this approach, as testified by some IEC standards IEC 611313, IEC 61499 which have been considered in commercial products only recently. On the other hand, in the scientific and technical literature many contributions have been already proposed to establish a suitable modelling framework for industrial automation. During last years it was possible to note a considerable growth in the exploitation of innovative concepts and technologies from ICT world in industrial automation systems. For what concerns the logic control design, Model Based Design (MBD) is being imported in industrial automation from software engineering field. Another key-point in industrial automated systems is the growth of requirements in terms of availability, reliability and safety for technological systems. In other words, the control system should not only deal with the nominal behaviour, but should also deal with other important duties, such as diagnosis and faults isolations, recovery and safety management. Indeed, together with high performance, in complex systems fault occurrences increase. This is a consequence of the fact that, as it typically occurs in reliable mechatronic systems, in complex systems such as AMS, together with reliable mechanical elements, an increasing number of electronic devices are also present, that are more vulnerable by their own nature. The diagnosis problem and the faults isolation in a generic dynamical system consists in the design of an elaboration unit that, appropriately processing the inputs and outputs of the dynamical system, is also capable of detecting incipient faults on the plant devices, reconfiguring the control system so as to guarantee satisfactory performance. The designer should be able to formally verify the product, certifying that, in its final implementation, it will perform itsrequired function guarantying the desired level of reliability and safety; the next step is that of preventing faults and eventually reconfiguring the control system so that faults are tolerated. On this topic an important improvement to formal verification of logic control, fault diagnosis and fault tolerant control results derive from Discrete Event Systems theory. The aimof this work is to define a design pattern and a control architecture to help the designer of control logic in industrial automated systems. The work starts with a brief discussion on main characteristics and description of industrial automated systems on Chapter 1. In Chapter 2 a survey on the state of the software engineering paradigm applied to industrial automation is discussed. Chapter 3 presentes a architecture for industrial automated systems based on the new concept of Generalized Actuator showing its benefits, while in Chapter 4 this architecture is refined using a novel entity, the Generalized Device in order to have a better reusability and modularity of the control logic. In Chapter 5 a new approach will be present based on Discrete Event Systems for the problemof software formal verification and an active fault tolerant control architecture using online diagnostic. Finally conclusive remarks and some ideas on new directions to explore are given. In Appendix A are briefly reported some concepts and results about Discrete Event Systems which should help the reader in understanding some crucial points in chapter 5; while in Appendix B an overview on the experimental testbed of the Laboratory of Automation of University of Bologna, is reported to validated the approach presented in chapter 3, chapter 4 and chapter 5. In Appendix C some components model used in chapter 5 for formal verification are reported.

Variability-tolerant High-reliability Multicore Platforms

Next generation electronic devices have to guarantee high performance while being less power-consuming and highly reliable for several application domains ranging from the entertainment to the business. In this context, multicore platforms have proven the most efficient design choice but new challenges have to be faced. The ever-increasing miniaturization of the components produces unexpected variations on technological parameters and wear-out characterized by soft and hard errors. Even though hardware techniques, which lend themselves to be applied at design time, have been studied with the objective to mitigate these effects, they are not sufficient; thus software adaptive techniques are necessary. In this thesis we focus on multicore task allocation strategies to minimize the energy consumption while meeting performance constraints. We firstly devise a technique based on an Integer Linear Problem formulation which provides the optimal solution but cannot be applied on-line since the algorithm it needs is time-demanding; then we propose a sub-optimal technique based on two steps which can be applied on-line. We demonstrate the effectiveness of the latter solution through an exhaustive comparison against the optimal solution, state-of-the-art policies, and variability-agnostic task allocations by running multimedia applications on the virtual prototype of a next generation industrial multicore platform. We also face the problem of the performance and lifetime degradation. We firstly focus on embedded multicore platforms and propose an idleness distribution policy that increases core expected lifetimes by duty cycling their activity; then, we investigate the use of micro thermoelectrical coolers in general-purpose multicore processors to control the temperature of the cores at runtime with the objective of meeting lifetime constraints without performance loss.

Parallel Architectures for Many-Core Systems-On-Chip in Deep Sub-Micron Technology

Despite the several issues faced in the past, the evolutionary trend of silicon has kept its constant pace. Today an ever increasing number of cores is integrated onto the same die. Unfortunately, the extraordinary performance achievable by the many-core paradigm is limited by several factors. Memory bandwidth limitation, combined with inefficient synchronization mechanisms, can severely overcome the potential computation capabilities. Moreover, the huge HW/SW design space requires accurate and flexible tools to perform architectural explorations and validation of design choices. In this thesis we focus on the aforementioned aspects: a flexible and accurate Virtual Platform has been developed, targeting a reference many-core architecture. Such tool has been used to perform architectural explorations, focusing on instruction caching architecture and hybrid HW/SW synchronization mechanism. Beside architectural implications, another issue of embedded systems is considered: energy efficiency. Near Threshold Computing is a key research area in the Ultra-Low-Power domain, as it promises a tenfold improvement in energy efficiency compared to super-threshold operation and it mitigates thermal bottlenecks. The physical implications of modern deep sub-micron technology are severely limiting performance and reliability of modern designs. Reliability becomes a major obstacle when operating in NTC, especially memory operation becomes unreliable and can compromise system correctness. In the present work a novel hybrid memory architecture is devised to overcome reliability issues and at the same time improve energy efficiency by means of aggressive voltage scaling when allowed by workload requirements. Variability is another great drawback of near-threshold operation. The greatly increased sensitivity to threshold voltage variations in today a major concern for electronic devices. We introduce a variation-tolerant extension of the baseline many-core architecture. By means of micro-architectural knobs and a lightweight runtime control unit, the baseline architecture becomes dynamically tolerant to variations.

Resonant metamaterials for the control of Rayleigh waves

Since their emergence, locally resonant metamaterials have found several applications for the control of surface waves, from micrometer-sized electronic devices to meter-sized seismic barriers. The interaction between Rayleigh-type surface waves and resonant metamaterials has been investigated through the realization of locally resonant metasurfaces, thin elastic interfaces constituted by a cluster of resonant inclusions or oscillators embedded near the surface of an elastic waveguide. When such resonant metasurfaces are embedded in an elastic homogeneous half-space, they can filter out the propagation of Rayleigh waves, creating low-frequency bandgaps at selected frequencies. In the civil engineering context, heavy resonating masses are needed to extend the bandgap frequency width of locally resonant devices, a requirement that limits their practical implementations. In this dissertation, the wave attenuation capabilities of locally resonant metasurfaces have been enriched by proposing (i) tunable metasurfaces to open large frequency bandgaps with small effective inertia, and by developing (ii) an analytical framework aimed at studying the propagation of Rayleigh waves propagation in deep resonant waveguides. In more detail, inertial amplified resonators are exploited to design advanced metasurfaces with a prescribed static and a tunable dynamic response. The modular design of the tunable metasurfaces allows to shift and enlarge low-frequency spectral bandgaps without modifying the total inertia of the metasurface. Besides, an original dispersion law is derived to study the dispersive properties of Rayleigh waves propagating in thick resonant layers made of sub-wavelength resonators. Accordingly, a deep resonant wave barrier of mechanical resonators embedded inside the soil is designed to impede the propagation of seismic surface waves. Numerical models are developed to confirm the analytical dispersion predictions of the tunable metasurface and resonant layer. Finally, a medium-size scale resonant wave barrier is designed according to the soil stratigraphy of a real geophysical scenario to attenuate ground-borne vibration.

Nanomechanical characterization of soft bioelectronic interfaces via modeling-informed atomic force microscopy

The field of bioelectronics involves the use of electrodes to exchange electrical signals with biological systems for diagnostic and therapeutic purposes in biomedical devices and healthcare applications. However, the mechanical compatibility of implantable devices with the human body has been a challenge, particularly with long-term implantation into target organs. Current rigid bioelectronics can trigger inflammatory responses and cause unstable device functions due to the mechanical mismatch with the surrounding soft tissue. Recent advances in flexible and stretchable electronics have shown promise in making bioelectronic interfaces more biocompatible. To fully achieve this goal, material science and engineering of soft electronic devices must be combined with quantitative characterization and modeling tools to understand the mechanical issues at the interface between electronic technology and biological tissue. Local mechanical characterization is crucial to understand the activation of failure mechanisms and optimizing the devices. Experimental techniques for testing mechanical properties at the nanoscale are emerging, and the Atomic Force Microscope (AFM) is a good candidate for in situ local mechanical characterization of soft bioelectronic interfaces. In this work, in situ experimental techniques with solely AFM supported by interpretive models for the characterization of planar and three-dimensional devices suitable for in vivo and in vitro biomedical experimentations are reported. The combination of the proposed models and experimental techniques provides access to the local mechanical properties of soft bioelectronic interfaces. The study investigates the nanomechanics of hard thin gold films on soft polymeric substrates (Poly(dimethylsiloxane) PDMS) and 3D inkjet-printed micropillars under different deformation states. The proposed characterization methods provide a rapid and precise determination of mechanical properties, thus giving the possibility to parametrize the microfabrication steps and investigate their impact on the final device.

Sensor networks optimization and software development for Structural Health Monitoring based on ultrasonic guided waves

The Structural Health Monitoring (SHM) research area is increasingly investigated due to its high potential in reducing the maintenance costs and in ensuring the systems safety in several industrial application fields. A growing demand of new SHM systems, permanently embedded into the structures, for savings in weight and cabling, comes from the aeronautical and aerospace application fields. As consequence, the embedded electronic devices are to be wirelessly connected and battery powered. As result, a low power consumption is requested. At the same time, high performance in defects or impacts detection and localization are to be ensured to assess the structural integrity. To achieve these goals, the design paradigms can be changed together with the associate signal processing. The present thesis proposes design strategies and unconventional solutions, suitable both for real-time monitoring and periodic inspections, relying on piezo-transducers and Ultrasonic Guided Waves. In the first context, arrays of closely located sensors were designed, according to appropriate optimality criteria, by exploiting sensors re-shaping and optimal positioning, to achieve improved damages/impacts localisation performance in noisy environments. An additional sensor re-shaping procedure was developed to tackle another well-known issue which arises in realistic scenario, namely the reverberation. A novel sensor, able to filter undesired mechanical boundaries reflections, was validated via simulations based on the Green's functions formalism and FEM. In the active SHM context, a novel design methodology was used to develop a single transducer, called Spectrum-Scanning Acoustic Transducer, to actively inspect a structure. It can estimate the number of defects and their distances with an accuracy of 2[cm]. It can also estimate the damage angular coordinate with an equivalent mainlobe aperture of 8[deg], when a 24[cm] radial gap between two defects is ensured. A suitable signal processing was developed in order to limit the computational cost, allowing its use with embedded electronic devices.

Functional engineering of hybrid heterostructures for application in electronic, optical and optoelectronic nanostructured devices

Interfacing materials with different intrinsic chemical-physical characteristics allows for the generation of a new system with multifunctional features. Here, this original concept is implemented for tailoring the functional properties of bi-dimensional black phosphorus (2D bP or phosphorene) and organic light-emitting transistors (OLETs). Phosphorene is highly reactive under atmospheric conditions and its small-area/lab-scale deposition techniques have hampered the introduction of this material in real-world applications so far. The protection of 2D bP against the oxygen by means of functionalization with alkane molecules and pyrene derivatives, showed long-term stability with respect to the bare 2D bP by avoiding remarkable oxidation up to 6 months, paving the way towards ultra-sensitive oxygen chemo-sensors. A new approach of deposition-precipitation heterogeneous reaction was developed to decorate 2D bP with Au nanoparticles (NP)s, obtaining a “stabilizer-free” that may broaden the possible applications of the 2D bP/Au NPs interface in catalysis and biodiagnostics. Finally, 2D bP was deposited by electrospray technique, obtaining oxidized-phosphorous flakes as wide as hundreds of µm2 and providing for the first time a phosphorous-based bidimensional system responsive to electromechanical stimuli. The second part of the thesis focuses on the study of organic heterostructures in ambipolar OLET devices, intriguing optoelectronic devices that couple the micro-scaled light-emission with electrical switching. Initially, an ambipolar single-layer OLET based on a multifunctional organic semiconductor, is presented. The bias-depending light-emission shifted within the transistor channel, as expected in well-balanced ambipolar OLETs. However, the emitted optical power of the single layer-based device was unsatisfactory. To improve optoelectronic performance of the device, a multilayer organic architecture based on hole-transporting semiconductor, emissive donor-acceptor blend and electron-transporting semiconductor was optimized. We showed that the introduction of a suitable electron-injecting layer at the interface between the electron-transporting and light-emission layers may enable a ≈ 2× improvement of efficiency at reduced applied bias.

Computing the structural and vibrational properties of polymorphic organic molecular crystals through van der Waals corrected density functional theory and the electronic properties of organic thin films through microelectrostatic calculations.

The present Thesis reports on the various research projects to which I have contributed during my PhD period, working with several research groups, and whose results have been communicated in a number of scientific publications. The main focus of my research activity was to learn, test, exploit and extend the recently developed vdW-DFT (van der Waals corrected Density Functional Theory) methods for computing the structural, vibrational and electronic properties of ordered molecular crystals from first principles. A secondary, and more recent, research activity has been the analysis with microelectrostatic methods of Molecular Dynamics (MD) simulations of disordered molecular systems. While only very unreliable methods based on empirical models were practically usable until a few years ago, accurate calculations of the crystal energy are now possible, thanks to very fast modern computers and to the excellent performance of the best vdW-DFT methods. Accurate energies are particularly important for describing organic molecular solids, since they often exhibit several alternative crystal structures (polymorphs), with very different packing arrangements but very small energy differences. Standard DFT methods do not describe the long-range electron correlations which give rise to the vdW interactions. Although weak, these interactions are extremely sensitive to the packing arrangement, and neglecting them used to be a problem. The calculations of reliable crystal structures and vibrational frequencies has been made possible only recently, thanks to development of some good representations of the vdW contribution to the energy (known as “vdW corrections”).

Investigation of organic semiconductor/water interfaces for optobioelectronic devices

The thesis investigates the potential of photoactive organic semiconductors as a new class of materials for developing bioelectronic devices that can convert light into biological signals. The materials can be either small molecules or polymers. When these materials interact with aqueous biological fluids, they give rise to various electrochemical phenomena, including photofaradaic or photocapacitive processes, depending on whether photogenerated charges participate in redox processes or accumulate at an interface. The thesis starts by studying the behavior of the H2Pc/PTCDI molecular p/n thin-film heterojunction in contact with aqueous electrolyte. An equivalent circuit model is developed, explaining the measurements and predicting behavior in wireless mode. A systematic study on p-type polymeric thin-films is presented, comparing rr-P3HT with two low bandgap conjugated polymers: PBDB-T and PTB7. The results demonstrate that PTB7 has superior photocurrent performance due to more effective electron-transfer onto acceptor states in solution. Furthermore, the thesis addresses the issue of photovoltage generation for wireless photoelectrodes. An analytical model based on photoactivated charge-transfer across the organic-semiconductor/water interface is developed, explaining the large photovoltages observed for polymeric p-type semiconductor electrodes in water. Then, flash-precipitated nanoparticles made of the same three photoactive polymers are investigated, assessing the influence of fabrication parameters on the stability, structure, and energetics of the nanoparticles. Photocathodic current generation and consequent positive charge accumulation is also investigated. Additionally, newly developed porous P3HT thin-films are tested, showing that porosity increases both the photocurrent and the semiconductor/water interfacial capacity. Finally, the thesis demonstrates the biocompatibility of the materials in in-vitro experiments and shows safe levels of photoinduced intracellular ROS production with p-type polymeric thin-films and nanoparticles. The findings highlight the potential of photoactive organic semiconductors in the development of optobioelectronic devices, demonstrating their ability to convert light into biological signals and interface with biological fluids.

Applications of High Speed Configurable Logic Devices in Modern Particle Physics Experiments

Several activities were conducted during my PhD activity. For the NEMO experiment a collaboration between the INFN/University groups of Catania and Bologna led to the development and production of a mixed signal acquisition board for the Nemo Km3 telescope. The research concerned the feasibility study for a different acquisition technique quite far from that adopted in the NEMO Phase 1 telescope. The DAQ board that we realized exploits the LIRA06 front-end chip for the analog acquisition of anodic an dynodic sources of a PMT (Photo-Multiplier Tube). The low-power analog acquisition allows to sample contemporaneously multiple channels of the PMT at different gain factors in order to increase the signal response linearity over a wider dynamic range. Also the auto triggering and self-event-classification features help to improve the acquisition performance and the knowledge on the neutrino event. A fully functional interface towards the first level data concentrator, the Floor Control Module, has been integrated as well on the board, and a specific firmware has been realized to comply with the present communication protocols. This stage of the project foresees the use of an FPGA, a high speed configurable device, to provide the board with a flexible digital logic control core. After the validation of the whole front-end architecture this feature would be probably integrated in a common mixed-signal ASIC (Application Specific Integrated Circuit). The volatile nature of the configuration memory of the FPGA implied the integration of a flash ISP (In System Programming) memory and a smart architecture for a safe remote reconfiguration of it. All the integrated features of the board have been tested. At the Catania laboratory the behavior of the LIRA chip has been investigated in the digital environment of the DAQ board and we succeeded in driving the acquisition with the FPGA. The PMT pulses generated with an arbitrary waveform generator were correctly triggered and acquired by the analog chip, and successively they were digitized by the on board ADC under the supervision of the FPGA. For the communication towards the data concentrator a test bench has been realized in Bologna where, thanks to a lending of the Roma University and INFN, a full readout chain equivalent to that present in the NEMO phase-1 was installed. These tests showed a good behavior of the digital electronic that was able to receive and to execute command imparted by the PC console and to answer back with a reply. The remotely configurable logic behaved well too and demonstrated, at least in principle, the validity of this technique. A new prototype board is now under development at the Catania laboratory as an evolution of the one described above. This board is going to be deployed within the NEMO Phase-2 tower in one of its floors dedicated to new front-end proposals. This board will integrate a new analog acquisition chip called SAS (Smart Auto-triggering Sampler) introducing thus a new analog front-end but inheriting most of the digital logic present in the current DAQ board discussed in this thesis. For what concern the activity on high-resolution vertex detectors, I worked within the SLIM5 collaboration for the characterization of a MAPS (Monolithic Active Pixel Sensor) device called APSEL-4D. The mentioned chip is a matrix of 4096 active pixel sensors with deep N-well implantations meant for charge collection and to shield the analog electronics from digital noise. The chip integrates the full-custom sensors matrix and the sparsifification/readout logic realized with standard-cells in STM CMOS technology 130 nm. For the chip characterization a test-beam has been set up on the 12 GeV PS (Proton Synchrotron) line facility at CERN of Geneva (CH). The collaboration prepared a silicon strip telescope and a DAQ system (hardware and software) for data acquisition and control of the telescope that allowed to store about 90 million events in 7 equivalent days of live-time of the beam. My activities concerned basically the realization of a firmware interface towards and from the MAPS chip in order to integrate it on the general DAQ system. Thereafter I worked on the DAQ software to implement on it a proper Slow Control interface of the APSEL4D. Several APSEL4D chips with different thinning have been tested during the test beam. Those with 100 and 300 um presented an overall efficiency of about 90% imparting a threshold of 450 electrons. The test-beam allowed to estimate also the resolution of the pixel sensor providing good results consistent with the pitch/sqrt(12) formula. The MAPS intrinsic resolution has been extracted from the width of the residual plot taking into account the multiple scattering effect.

Morphological transitions in molecular and polymeric materials: patterning, fabrication, devices

This thesis individuates and characterizes irreversible transformations occurring in specific organic and oligomeric/polymeric thin films. These transformations are dewetting in discotic liquid crystals thin films and dewetting and smoothing in oligomeric and polyemeric films. Irreversible transformations are extensively characterized by means of optical and atomic force microscopy. In the case of discotic liquid crystals films the morphological characterization is performed sinchronically with electrical measurements of current during dewetting.

Simulative Investigation on the Electronic, Vibrational and Optical Properties of the Ge2Sb2Te5 Chalcogenide

Chalcogenides are chemical compounds with at least one of the following three chemical elements: Sulfur (S), Selenium (Sn), and Tellurium (Te). As opposed to other materials, chalcogenide atomic arrangement can quickly and reversibly inter-change between crystalline, amorphous and liquid phases. Therefore they are also called phase change materials. As a results, chalcogenide thermal, optical, structural, electronic, electrical properties change pronouncedly and significantly with the phase they are in, leading to a host of different applications in different areas. The noticeable optical reflectivity difference between crystalline and amorphous phases has allowed optical storage devices to be made. Their very high thermal conductivity and heat fusion provided remarkable benefits in the frame of thermal energy storage for heating and cooling in residential and commercial buildings. The outstanding resistivity difference between crystalline and amorphous phases led to a significant improvement of solid state storage devices from the power consumption to the re-writability to say nothing of the shrinkability. This work focuses on a better understanding from a simulative stand point of the electronic, vibrational and optical properties for the crystalline phases (hexagonal and faced-centered cubic). The electronic properties are calculated implementing the density functional theory combined with pseudo-potentials, plane waves and the local density approximation. The phonon properties are computed using the density functional perturbation theory. The phonon dispersion and spectrum are calculated using the density functional perturbation theory. As it relates to the optical constants, the real part dielectric function is calculated through the Drude-Lorentz expression. The imaginary part results from the real part through the Kramers-Kronig transformation. The refractive index, the extinctive and absorption coefficients are analytically calculated from the dielectric function. The transmission and reflection coefficients are calculated using the Fresnel equations. All calculated optical constants compare well the experimental ones.

In situ real-time investigation of Organic Ultra-Thin-Film transistors: growth, electrical properties and biosensing applications

Organic electronics has grown enormously during the last decades driven by the encouraging results and the potentiality of these materials for allowing innovative applications, such as flexible-large-area displays, low-cost printable circuits, plastic solar cells and lab-on-a-chip devices. Moreover, their possible field of applications reaches from medicine, biotechnology, process control and environmental monitoring to defense and security requirements. However, a large number of questions regarding the mechanism of device operation remain unanswered. Along the most significant is the charge carrier transport in organic semiconductors, which is not yet well understood. Other example is the correlation between the morphology and the electrical response. Even if it is recognized that growth mode plays a crucial role into the performance of devices, it has not been exhaustively investigated. The main goal of this thesis was the finding of a correlation between growth modes, electrical properties and morphology in organic thin-film transistors (OTFTs). In order to study the thickness dependence of electrical performance in organic ultra-thin-film transistors, we have designed and developed a home-built experimental setup for performing real-time electrical monitoring and post-growth in situ electrical characterization techniques. We have grown pentacene TFTs under high vacuum conditions, varying systematically the deposition rate at a fixed room temperature. The drain source current IDS and the gate source current IGS were monitored in real-time; while a complete post-growth in situ electrical characterization was carried out. At the end, an ex situ morphological investigation was performed by using the atomic force microscope (AFM). In this work, we present the correlation for pentacene TFTs between growth conditions, Debye length and morphology (through the correlation length parameter). We have demonstrated that there is a layered charge carriers distribution, which is strongly dependent of the growth mode (i.e. rate deposition for a fixed temperature), leading to a variation of the conduction channel from 2 to 7 monolayers (MLs). We conciliate earlier reported results that were apparently contradictory. Our results made evident the necessity of reconsidering the concept of Debye length in a layered low-dimensional device. Additionally, we introduce by the first time a breakthrough technique. This technique makes evident the percolation of the first MLs on pentacene TFTs by monitoring the IGS in real-time, correlating morphological phenomena with the device electrical response. The present thesis is organized in the following five chapters. Chapter 1 makes an introduction to the organic electronics, illustrating the operation principle of TFTs. Chapter 2 presents the organic growth from theoretical and experimental points of view. The second part of this chapter presents the electrical characterization of OTFTs and the typical performance of pentacene devices is shown. In addition, we introduce a correcting technique for the reconstruction of measurements hampered by leakage current. In chapter 3, we describe in details the design and operation of our innovative home-built experimental setup for performing real-time and in situ electrical measurements. Some preliminary results and the breakthrough technique for correlating morphological and electrical changes are presented. Chapter 4 meets the most important results obtained in real-time and in situ conditions, which correlate growth conditions, electrical properties and morphology of pentacene TFTs. In chapter 5 we describe applicative experiments where the electrical performance of pentacene TFTs has been investigated in ambient conditions, in contact to water or aqueous solutions and, finally, in the detection of DNA concentration as label-free sensor, within the biosensing framework.

Dynamic power management: from portable devices to high performance computing

Electronic applications are nowadays converging under the umbrella of the cloud computing vision. The future ecosystem of information and communication technology is going to integrate clouds of portable clients and embedded devices exchanging information, through the internet layer, with processing clusters of servers, data-centers and high performance computing systems. Even thus the whole society is waiting to embrace this revolution, there is a backside of the story. Portable devices require battery to work far from the power plugs and their storage capacity does not scale as the increasing power requirement does. At the other end processing clusters, such as data-centers and server farms, are build upon the integration of thousands multiprocessors. For each of them during the last decade the technology scaling has produced a dramatic increase in power density with significant spatial and temporal variability. This leads to power and temperature hot-spots, which may cause non-uniform ageing and accelerated chip failure. Nonetheless all the heat removed from the silicon translates in high cooling costs. Moreover trend in ICT carbon footprint shows that run-time power consumption of the all spectrum of devices accounts for a significant slice of entire world carbon emissions. This thesis work embrace the full ICT ecosystem and dynamic power consumption concerns by describing a set of new and promising system levels resource management techniques to reduce the power consumption and related issues for two corner cases: Mobile Devices and High Performance Computing.

Structure-Property Relationships and Charge Transport Modeling of Organic Molecular Materials

From the perspective of a new-generation opto-electronic technology based on organic semiconductors, a major objective is to achieve a deep and detailed knowledge of the structure-property relationships, in order to optimize the electronic, optical, and charge transport properties by tuning the chemical-physical characteristics of the compounds. The purpose of this dissertation is to contribute to such understanding, through suitable theoretical and computational studies. Precisely, the structural, electronic, optical, and charge transport characteristics of several promising organic materials recently synthesized are investigated by means of an integrated approach encompassing quantum-chemical calculations, molecular dynamics and kinetic Monte Carlo simulations. Particular care is addressed to the rationalization of optical and charge transport properties in terms of both intra- and intermolecular features. Moreover, a considerable part of this project involves the development of a home-made set of procedures and parts of software code required to assist the modeling of charge transport properties in the framework of the non-adiabatic hopping mechanism applied to organic crystalline materials. As a first part of my investigations, I mainly discuss the optical, electronic, and structural properties of several core-extended rylene derivatives, which can be regarded to as model compounds for graphene nanoribbons. Two families have been studied, consisting in bay-linked perylene bisimide oligomers and N-annulated rylenes. Beside rylene derivatives, my studies also concerned electronic and spectroscopic properties of tetracene diimides, quinoidal oligothiophenes, and oxygen doped picene. As an example of device application, I studied the structural characteristics governing the efficiency of resistive molecular memories based on a derivative of benzoquinone. Finally, as a second part of my investigations, I concentrate on the charge transport properties of perylene bisimides derivatives. Precisely, a comprehensive study of the structural and thermal effects on the charge transport of several core-twisted chlorinated and fluoro-alkylated perylene bisimide n-type semiconductors is presented.