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With the technological advancement of modern society, electronic devices are getting progressively more integrated in our everyday lives. Their continuouslygrowing presence is generating numerous concerns about costs, efficiency and the environmental impact of the electronic waste. In this context, organic electronics is finding its way through the market, allowing for potentially low-cost, light, flexible, transparent and environmentally friendly electronics. Despite the numerous successes of organic electronics, the functioning of several categories of organic devices still represents a technological challenge, due to problems like low efficiencies and stabilities (degradation over time). Organic devices are composed by one or more organic materials depending on the particular application. The conformation and electronic structure of the organic molecules as well as their supramolecular arrangement in the single phase or at the interface are known to strongly a affect the mobility and/or the efficiency of the device. While there is consensus on the fundamental physics of organic devices, we still lack a detailed comprehensive theory able to fully explain experimental data. In this thesis we focus on trying to expand our knowledge of charge transport in organic materials through theoretical modelling and simulation of organic electronic devices. While the methodology developed is generally valid for any organic device, we will particularly focus on the case represented by organic photovoltaics. The morphology of the system is obtained by molecular dynamics simulations. Marcus theory is used to calculate the hopping rate of the charge carriers and subsequently study the possibility of free charge carriers production in an organic solar cell. The theory is then compared both with Kinetic Monte Carlo simulations and with experiments to identify the main pitfalls of the actual theory and ways to improve it. The Marcus rate between two molecules depends on the molecular orbital energies, the transfer integral between the two molecules and the reorganization energy. The orbital energies and the transfer integrals between two neighbouring molecules are obtained through quantum mechanical calculations in vacuum. Electrostatic effects of the environment are included through atomic charges and atomic polarizabilities, producing a correction both to the orbital energy and to the reorganization energy. We have studied several systems in the single phase (polyphenylene vinylene, C60, PC61BM) and at the interface between two organic materials (anthracene/C60, TQ1/PC71BM). We show how a combination of different methodologies can be used to obtain a realistic ab-initio model of organic devices taking into account environmental effects. This allows us to obtain qualitative agreement with experimental data of mobility in the single phase and to determine whether or not two materials are suitable to be used together in an organic solar cell.
The continued digitalization of our society means that more and more things are getting connected electronically. Since currently used inorganic electronics are not well suited for these new applications because of costs and environmental issues, organic electronics can play an important role here. These essentially plastic materials are cheap to produce and relatively easy to recycle. Unfortunately, their poor performance has so far hindered widespread application beyond displays. One key component of any electronic device is the memory. For organic electronics several technologies are being investigated that could serve as memories. One of these are the ferroelectrics, materials that have a spontaneous electrical polarization that can be reversed with an electric field. This bistable polarization which shows hysteresis makes these materials excellent candidates for use as memories. This thesis focuses on a specific type of organic ferroelectric, the supramolecular discotics. These materials consist of disk?like molecules that form columns in which all dipolar groups are aligned, giving a macroscopic ferroelectric polarization. Of particular interest are the benzenetricarboxamides (BTA), which are used as a model system for the whole class of discotic ferroelectrics. BTA uses a core?shell architecture which allows for easy modification of the molecular structure and thereby the ferroelectric properties. To gain a deeper understanding of the switching processes in this organic ferroelectric BTA, both microscopic and analytical modeling are used. This is supported by experimental data obtained through electrical characterization. The microscopic model reduces the material to a collection of dipoles and uses electrostatics to calculate the probability that these dipoles flip. These flipping rates are the input for a kinetic Monte Carlo simulation (kMC), which simulates the behavior of the dipoles over time. With this model we simulated three different switching processes on experimental time and length scales: hysteresis loops, spontaneous depolarization, and switching transients. The results of these simulations showed a good agreement with experiments and we can rationalize the obtained parameter dependencies in the framework of thermally activated nucleation limited switching (TA?NLS). The microscopic character of the model allows for a unique insight into the nucleation process of the polarization switching. We found that nucleation happens at different locations for field driven polarization switching as compared to spontaneous polarization switching. Field?driven nucleation happens at the contacts, whereas spontaneous depolarization starts at defects. This means that retention times in disordered ferroelectrics could be improved by reducing the disorder, without affecting the coercive field. Detailed analysis of the nucleation process also revealed a critical nucleation volume that decreases with applied field, which explains the Merz?like field?dependence of the switching time observed in experiments. In parallel to these microscopic simulations we developed an analytical framework based on the theory of TA?NLS. This framework is mainly focused on describing the switching transients of disordered ferroelectrics. It can be combined with concepts of the Preisach model, which considers a non?ideal ferroelectric as a collection of ideal hysterons. We were able to relate these hysterons and the distribution in their up? and down?switching fields to the microscopic structure of the material and use the combined models to explain experimentally observed dispersive switching kinetics. Whereas ferroelectrics on their own could potentially serve as memories, the readout of ferroelectric memories becomes easier if they are combined with semiconductors. We have introduced several molecular materials following the same design principle of a core?shell structure, which uniquely combine ferroelectricity and semiconductivity in one material. The experimental IV?curves of these materials could be described using an asymmetric Marcus hopping model and show their potential as memories. The combination of modeling and experimental work in this thesis thereby provides an increased understanding of organic ferroelectrics, which is crucial for their application as memories.
Provides first-hand insights into advanced fabrication techniques for solution processable organic electronics materials and devices The field of printable organic electronics has emerged as a technology which plays a major role in materials science research and development. Printable organic electronics soon compete with, and for specific applications can even outpace, conventional semiconductor devices in terms of performance, cost, and versatility. Printing techniques allow for large-scale fabrication of organic electronic components and functional devices for use as wearable electronics, health-care sensors, Internet of Things, monitoring of environment pollution and many others, yet-to-be-conceived applications. The first part of Solution-Processable Components for Organic Electronic Devices covers the synthesis of: soluble conjugated polymers; solution-processable nanoparticles of inorganic semiconductors; high-k nanoparticles by means of controlled radical polymerization; advanced blending techniques yielding novel materials with extraordinary properties. The book also discusses photogeneration of charge carriers in nanostructured bulk heterojunctions and charge carrier transport in multicomponent materials such as composites and nanocomposites as well as photovoltaic devices modelling. The second part of the book is devoted to organic electronic devices, such as field effect transistors, light emitting diodes, photovoltaics, photodiodes and electronic memory devices which can be produced by solution-based methods, including printing and roll-to-roll manufacturing. The book provides in-depth knowledge for experienced researchers and for those entering the field. It comprises 12 chapters focused on: ? novel organic electronics components synthesis and solution-based processing techniques ? advanced analysis of mechanisms governing charge carrier generation and transport in organic semiconductors and devices ? fabrication techniques and characterization methods of organic electronic devices Providing coverage of the state of the art of organic electronics, Solution-Processable Components for Organic Electronic Devices is an excellent book for materials scientists, applied physicists, engineering scientists, and those working in the electronics industry.
Thin film organic semiconductors have applications in electronic devices such as transistors, light emitting diodes, and organic solar cells. The performance of such devices depends on the mobility of the charge carriers which is strongly affected by the morphology of the material. In this work, we perform Monte Carlo simulations to study charge transport in lattice models of homogeneous and heterogeneous materials. The model device consists of a layer of the material between two electrodes at different potentials. Charge carriers are injected from the electrodes and move by hopping under the influence of the electric field and Coulomb interactions. To model the effect of polymer chain connectivity on charge transport we include an energetic barrier to hopping between sites on different chains. We measure current-voltage (I-V) characteristics of model devices and determine the mobility of the charge carriers from the slope of the I-V curves in the ohmic regime. We validate our algorithms with simulations of simple devices consisting of two parallel layers of donor and acceptor materials between the electrodes. To study the effect of ordered domains in polymeric semiconductors we simulate charge transport in a recently developed lattice model for polymers that undergo an order-disorder transition. We find that ordering in the material leads to strong anisotropies with increased mobility for transport parallel to the ordered domains and reduced mobility for perpendicular transport.
To aid the design of organic semiconductors, we study the charge transport properties of organic liquid crystals and single crystals. The aim is to find structure-property relationships linking the chemical structure as well as the morphology with the bulk charge carrier mobility of the compounds. To this end, molecular dynamics (MD) simulations are performed yielding realistic equilibrated morphologies. Partial charges and molecular orbitals are calculated using quantum chemical methods. The molecular orbitals are then mapped onto the molecular positions and orientations, which allows calculation of the transfer integrals between nearest neighbors using the molecular orbital overlap method. Thus realistic transfer integral distributions and their autocorrelations are obtained. In case of organic crystals two descriptions of charge transport, namely semi-classical dynamics (SCD) and kinetic Monte Carlo (KMC) based on Marcus rates, are studied. In KMC one assumes that the wave function is localized on one molecule, while in SCD it is spread over a limited number of neighboring molecules. The results are compared amongst each other and, where available, with experimental data.
The field of charge conduction in disordered materials is a rapidly evolving area owing to current and potential applications of these materials in various electronic devices This text aims to cover conduction in disordered solids from fundamental physical principles and theories, through practical material development with an emphasis on applications in all areas of electronic materials. International group of contributors Presents basic physical concepts developed in this field in recent years in a uniform manner Brings up-to-date, in a one-stop source, a key evolving area in the field of electronic materials