Non-fullerene Acceptors (NFAs) have gathered a great deal of interest for use inorganic photovoltaics (OPVs) due to recent breakthroughs in their power conversion efficiency and other advantages they offer over their Fullerene-based counterparts. In this work, a new promising non-fullerene polymer acceptor, PF5-Y5, have been studied using density functional theory and time-dependent density functional theory; and the effects that oligomer length, geometry relaxation and exchange-correlation interaction has on the exciton binding energies (the difference between optical and fundamental energy gaps) have been investigated. Both the fundamental and optical gaps are significantly affected by the choice of functional (i.e., the description of the exchange-correlation interaction). However, it does not appear to significantly impact obtained exciton binding energies as the effects of the fundamental and optical gaps cancel each other out. Both the fundamental and optical energy gap are shown to slightly reduce as a function of the oligomer length (~0.1 - 0.3 𝑒𝑉 reduction for each repeated monomer). As both gaps are reduced by a similar amount per repeated monomer, they counteract each other and the total effect that oligomer length has on the exciton binding energy is very low. Geometry relaxation and thermal effects showed the largest impact on the fundamental gap and exciton binding energy, with their combined effect resulting in a ~0.5 𝑒𝑉 reduction in binding energy. / Non-Fullerene Acceptorer (NFAs) har rönt stort intresse för användning i organiska solceller (OPVs) på grund av genombrott på senare tid gällande deras effektomvandlingsverkningsgrad och en mängd andra fördelar som de erbjuder jämfört med sina fullerene-baserade motsvarigheter. I det här arbetet har en ny lovande polymer-acceptor, PF5-Y5, studerats med hjälp av täthetsfunktionalteori (DFT) och tidsberoende täthetsfunktionsteori (TD-DFT). Effekterna som oligomerlängd, geometri-avslappning och utbytes-korrelations-interaktion har på exciton-bindningsenergin (skillnaden mellan optiska ochfundamentala energigapen) har även undersökts.  Både erhållna värden för det fundamentala och optiska gapet påverkas avsevärt av valet av funktional (dvs. beskrivningen av utbytes-korrelations-interaktionen). Valet av funktional verkar dock inte nämnvärt påverka erhållna värden för excitonbindningsenergin då effekterna från det fundamentala och optiska gapen till stor del tar ut varandra.  Både det fundamentala och optiska energigapet minskar som en funktion av oligomerlängden (~0.1 - 0.3 𝑒𝑉 minskning för varje upprepad monomer). Eftersom båda energigapen minskar ungefär lika mycket för varje upprepad monomer så motverkar de till stor grad varandra; och den totala effekten som oligomerlängd har på exciton-bindningsenergin förblir låg. Strukturell relaxation (eng: geometry relaxation) och termiska effekter visade sig ha störst påverkan på det fundamentala energigapet och exciton-bindningsenergin, och deras sammanlagda effekt ledde till en ~0,5 𝑒𝑉 reduktion i bindningsenergi.

Surface-enhanced Raman scattering (SERS) microscopy is a novel method of optical imaging for the localization and quantification of target molecules in cells and tissue specimens. The major advantages of SERS over fluorescence are quantification and spectral multiplexing due to the small line width of vibrational Raman bands. The position of the plasmon band of both hollow gold/silver nanoshells and silica-encapsulated gold nanoclusters can be tuned for maximum SERS enhancement upon red laser excitation, which is optimal for minimizing the disturbing autofluorescence of tissue. In this work, silica-encapsulated and non-encapsulated SERS particles were used for the localization of target proteins in prostate tissue specimens. Two different biofunctionalization methods were established for each type of SERS particles. The cross-linking method based on s-NHS/EDC chemistry was modified for covalently conjugating proteins to hollow gold/silver nanoshells and gold nanostars in order to minimize the aggregation of SERS nanoparticles during and after cross-linking. As an alternative to covalent conjugation chemistry, the noncovalent binding of antibodies to the SERS particles via an adapter protein (protein A/G) was established. The influence of several factors that determine the quality of results obtained by SERS imaging, such as the number of immuno-SERS conjugates, incubation time, antigen retrieval and blocking buffer, were investigated. Rapid SERS microscopy with 30 msec acquisition time per pixel was enabled by using silica-encapsulated gold nanoclusters for the localization of p63 proteins on prostate tissue specimens from healthy donors. Two-color SERS experiments for the parallel localization of PSA and p63 were performed with silica-encapsulated and non-encapsulated nanoshells. The quality of the results depends less on the nature of the surface chemistry of the nanoparticles (with or without silica encapsulation), but more on the blocking buffer and the antigen retrieval method. Silica-encapsulated gold nanoclusters were also used for the simultaneous quantification of three cytokines (IL1, IL8 and TNF- α) in a SERS-based sandwich immunoassay with a detection limit of ca. 0.3 pM. Keywords: Raman, SERS microscopy, biocompatibility of nanoparticles, cross-linking, antigen unmasking methods, antigen detection, immunohistochemistry, immunoassay.

Industrial innovation is mostly driven by miniaturization. As a result of remarkable technological advancements in the fields of equipment, materials and production processes, transistor, the fundamental active component in conventional electronics, has shrunk in size. Semiconductor technology is unique in that all performance metrics are enhanced, while at the same time unit prices are reduced. Moore’s Law, which predicts that the number of components per chip will double every two years, was established in 1965, and the industry has been able to keep up with this prophetic prognosis since. Thermal management, on the other hand, has become a key limiting factor for current electronic circuits and is set to put a stop to Moore’s Law. Given the fact that complementary metal oxide semiconductor (CMOS) scaling is reaching fundamental limits, there are several new alternative processing devices and architectures that have been investigated for both traditional integrated circuit (IC) technologies and novel technologies, including new technologies aimed at contributing to advances in scaling progress and cost reductions in manufacturing operations in the coming decades. These factors will encourage the development of new information processing and memory systems, new technologies for integrating numerous features heterogeneously and new system architectural design layouts, among other things. Energy efficiency is advantageous from a sustainability perspective and for consumer electronics, for which fewer power-hungry components mean longer times between charges and smaller batteries. The creation of novel chip-scale tools that can aid in the transfer of information across optical frequencies and microscale photonics between nanoscale electronic devices is now a possibility. Bridging this technological gap may be achieved by plasmonics. The incorporation of plasmonic, photonic and electrical components on a single chip may lead to a number of innovative breakthroughs. Photonic integrated circuits (PICs) enable the realization of ultra-small, high-efficiency, ultra-responsive and CMOS-compatible devices that can be used in applications ranging from optical wireless communication systems (6G and beyond) and supercomputers to health and energy.   This thesis provides a platform from which to design nanoplasmonic devices while facilitating high-transmission and/or absorption efficiency, miniaturized size and the use of near-infrared (NIR) wavelengths for telecom applications. With a significant amount of Internet traffic transmitted optically, communication systems are further tightening the requirements for the development of new optical devices. Several new device structures based on the metal-insulator-metal (MIM) plasmonic waveguide are proposed and investigated using performance metrics. The transmission line theory (TLM) from microwave circuit theory and coupled mode theory (CMT) is studied and employed in the design process of the nanostructures, in particular to address the losses in plasmonic-based devices, which has been the major factor hampering their widespread usage in communication systems. By taking advantage of well-established microwave circuit theory (through new design that paves the way for mitigating these losses and enabling efficient transmission of power flow in the optical devices), we have suggested a number of high-transmission efficiency nanodevices that offer highly competitive performance compared with other platforms. As a result, a promising future for plasmonic technology, which would enable design and fabrication of multipurpose and multifunctional optical devices that are efficient in terms of losses, footprint and capability of integrating active devices, is anticipated. / Branschinnovation drivs främst av miniatyrisering. Som ett resultat av anmärkningsvärda tekniska framsteg inom områdena utrustning, material och produktionsprocesser kunde transistoren, den grundläggande aktiva komponenten i samtida elektronik, krympa i storlek. Halvledarteknik är unik genom att alla prestandamått förbättras, samtidigt som enhetspriserna sänks. Moores Lag, som förutspår att antalet komponenter per chip skulle fördubblas vartannat år, inrättades 1965, och branschen har kunnat hålla jämna steg med den profetiska prognosen sedan dess. Termisk hantering, å andra sidan, har blivit en viktig begränsande faktor för nuvarande elektroniska kretsar, och är inställd på att sätta stopp för Moores Lag. Med tanke på att CMOS-skalningen (Complementary Metal Oxide Semiconductor) når grundläggande gränser finns det flera nya alternativa bearbetningsanordningar och arkitekturer som har undersökts för både traditionell integrerad kretsteknik och ny teknik. Ny teknik som syftar till att bidra till framsteg i skalningen av framsteg och kostnadsminskningar i tillverkningsverksamheten under de kommande årtiondena. Dessa faktorer uppmuntrar utvecklingen av nya informationsbehandlings- och minnessystem, ny teknik för att integrera många funktioner heterogent och nya systemarkitekturdesignlayouter, bland annat. Energieffektivitet är fördelaktigt ur ett hållbarhetsperspektiv och för hemelektronik, där färre krafthungriga elektroniker innebär längre tid mellan laddningar och stimulerar för ett mindre energilagringssystem ombord. Skapandet av nya chip-scale verktyg som kan bidra till överföring av information över optiska frekvenser och mikroskala fotonik mellan elektroniska enheter i nanoskala är nu en möjlighet. Överbrygga denna tekniska klyfta kan uppnås av plasmonics. Införlivandet av plasmoniska, fotoniska och elektriska komponenter på ett enda chip kan leda till ett antal innovativa genombrott. Fotoniska integrerade kretsar (PIC-enheter) möjliggör förverkligande av ultrasmå, högeffektiva, ultraresponsiva och CMOS-kompatibla enheter som kan användas i applikationer som sträcker sig från optiska trådlösa kommunikationssystem (6G och därefter), superdatorer till hälso- och energiändamål. Denna avhandling ger en plattform för att designa nanoplasmoniska enheter samtidigt som den innehåller hög överförings- och eller absorptionseffektivitet, miniatyriserad storlek och vid önskade våglängder av nära infraröd (NIR) för telekomapplikationer. Med den betydande mängden Internettrafik som överförs optiskt skärper kommunikationssystemen ytterligare kraven för utveckling av nya optiska enheter. Flera nya enhetsstrukturer baserade på metall-isolator-metall (MIM) plasmonisk vågledare föreslås och numeriskt undersöks. Överföringslinjeteorin (TLM) från mikrovågskretsteori och kombinationslägesteori (CMT) studeras och används i nanostrukturerna. För att ta itu med de förluster i plasmonbaserade enheter som har varit den viktigaste parametern som hindrade deras utbredda användning i kommunikationssystem, genom att dra nytta av den väletablerade mikrovågskretsteorin (genom ny design som banar väg för att mildra förlusterna och möjliggöra effektiv överföring av kraftflödet i den optiska enheten).  Vi har framgångsrikt föreslagit ett antal nanodevices med hög överföringseffektivitet som erbjuder en mycket konkurrenskraftig prestanda jämfört med andra plattformar. Som ett resultat förväntar vi oss en lovande framtid för plasmonisk teknik som skulle möjliggöra design och tillverkning av mångsidiga och multifunktionella optiska enheter som är effektiva när det gäller förluster, fotavtryck och förmåga att integrera aktiva enheter. / <p>Vid tidpunkten för framläggandet av avhandlingen var följande delarbeten opublicerade: delarbete II inskickat, III, IV, V manuskript.</p><p>At the time of the licentiate defence the following papers were unpublished: paper II submitted, III, IV, V manuscript.</p>

Gegenstand der vorliegenden Arbeit ist die ortsaufgelöste Untersuchung der Schichtdicke und der elektrischen Eigenschaften von Funktionsschichten in gedruckten Polymersolarzellen. Die massendrucktechnische Realisierung der großflächigen Polymersolarzellen mit dem Schichtaufbau Zink/ZnO/P3HT:PCBM/PEDOT:PSS erfolgt im Tief- und Siebdruckverfahren auf einem papierbasierten Bedruckstoff. Die gedruckten Funktionsschichten werden mit verschieden optischen und elektrischen Messverfahren charakterisiert und die Eignung der Verfahren wird diskutiert. Abschließend wird die gesamte Polymersolarzelle mit einer Kombination aus spektraler und elektrischer Messung positionsgenau untersucht. Dadurch kann ein Zusammenhang zwischen den Solarzelleneigenschaften und den ortsaufgelösten Messwerten aufgezeigt werden. / The aim of this work is the space-resolved investigation of the layer thickness and the electrical properties of functional layers in printed polymer solar cells. The realization of the large-area polymer solar cells with a layer structure of zinc/ZnO/P3HT:PCBM/PEDOT:PSS occurs by gravure and screen printing on a paper-based substrate. The printed functional layers are characterized by different optical and electrical measurement methods and the suitability of these methods is discussed. Finally, the complete polymer solar cell is examined dependent on a position by using a combination of spectral and electrical measurement techniques. With this analysis a correlation between the solar cell characteristics and the space-resolved measurements can be shown.

Inom materialforskning och en stor del av den mekaniska och mekatroniska industrin finns ett intresse av att utnyttja blixtröntgen för att studera dynamiska händelseförlopp i inneslutna system, ej synbara med konventionella kameror. I och med att många rörelser inom de benämna områdena även sker i hyperhastighet så tillåter blixtröntgen statisk bildtagning  av rörelser i flera km/s, med minimal rörelseoskärpa. Detta examensarbete har grundats i att utveckla och utvärdera koncept för en komplett systemuppställning inklusive höghastighetskamera för denna tillämpning.  Syftet med arbetet har således varit att både identifiera och definiera produktens ingående produktkrav, för att spegla den funktion och syftet som önskas uppfyllas, och utifrån detta generera koncept för uppställningen på systemnivå, samt för separata  komponenter. Slutligen har de utvalda koncepten utvärderats genom praktiska prestandatester för att kontrollera dess uppfyllelse av produktkraven. Datainsamlingen för arbetet skedde i form av flertalet praktiska experiment för insamling av kvantitativ data, samt återkommande uppföljningsmöten med involverade medarbetare för insamling av kvalitativ data.  Undersökningen resulterade i ett koncept för en slutprodukt, benämnt funktionsprototyp som motsvarade och uppfyllde de definierade produktkraven vad gäller funktionalitet och prestanda. En diskussion fördes även för den kommande vidareutvecklingen av slutprodukten, inklusive färdigställandet av samtliga koncept och den följande designfasen. / In materials research and a large part of the mechanical and mechatronic industry, there is an interest in using flash X-rays to study dynamic events in enclosed systems, not visible with conventional cameras. Since many movements within the named areas also take place at hyper-speed, flash X-rays allow to capture static images of movements in several km / s, with minimal distortion. This thesis has been based on developing and evaluating concepts for a complete system setup including a high speed camera for this application. The purpose of the work has thus been to both identify and define the product's included product requirements, to reflect the function and purpose that is desired to be fulfilled, and based on this generate concepts for the set-up at system level, as well as for separate components. Finally, the selected concepts have been evaluated through practical performance tests to check its compliance with the product requirements. The data collection for the work took place in the form of two practical experiments for the collection of quantitative data, as well as recurring follow-up meetings with involved employees for the collection of qualitative data. The study resulted in a concept for an end product, called an end concept that corresponded to, and met the defined product requirements in terms of functionality and performance. A discussion was also held for the further development of the end product, including the completion of all concepts and the subsequent design phase.

In dieser Arbeit wird Terahertzspektroskopie (THz) eingesetzt, um nichtlineare niederfrequente Anregungen von kondensierter Materie zu untersuchen. Insbesondere die Anwendung zweidimensionaler (2D) THz-Spektroskopie ermöglicht es, verschiedene Beiträge zu nichtlinearen Signalen zu entflechten. Zunächst wird die nichtlineare polaronische Antwort solvatisierter Elektronen und umliegenden Lösungsmittelmolekülen in der polaren Flüssigkeit Isopropanol erforscht. Solvatisierte Elektronen werden durch Multiphotonen-Ionisation erzeugt. Longitudinale Polaronoszillationen mit THz-Frequenzen werden während der ultraschnellen Lokalisierung der Elektronen impulsiv angeregt. Die Störung solcher Polaronschwingungen mit einem externen THz-Impuls führt zu nichtlinearen Änderungen der transversalen Polaron-Polarisierbarkeit, die sich in deutlichen Änderungen der Oszillationsphase zeigen. Darüber hinaus wird die Erzeugung monozyklischer THz-Impulse in asymmetrischen Halbleiter-Quantentrögen bei resonanter Intersubband-Anregung im Mittelinfraroten (MIR) demonstriert. Die zeitliche Form des emittierten elektrischen THz-Feldes wird durch die Steuerung der Impulsdauer und des elektrischen Feldes der MIR Impulse verändert. Phasenaufgelöste 2D-MIR-Experimente bestätigen, dass die THz-Emission vorrangig auf einen nichtlinearen Verschiebungsstrom bei Femtosekunden-Intersubband-Anregung zurückzuführen ist. Der Einfluss von Intra- und Interbandströmen auf Symmetrieeigenschaften wird in 2D-THz-Experimenten an Wismut demonstriert. Nichtperturbative langwellige Anregung von Ladungsträgern nahe der L-Punkte führt zu einer anisotropen Ladungsträgerverteilung, die sich in einer hexagonalen Winkelabhängigkeit der pump-induzierten THz Transmission manifestiert. Eine damit einhergehende Symmetrieverringerung für bestimmte elektrische Feldpolarisationen erlaubt die Anregung von Zonenrand-Phononen, welche sich in in oszillierenden Signalen in der nichtlinearen 2D-THz-Antwort manifestieren. / This thesis exploits techniques of terahertz (THz) spectroscopy to investigate nonlinear low-frequency excitations of condensed matter. In particular, application of two-dimensional (2D) THz spectroscopy allows to disentangle different nonlinear signal contributions. The nonlinear polaronic response of solvated electrons and their surrounding solvent molecules in the polar liquid isopronal is studied. Solvated electrons are generated via multiphoton ionization. Longitudinal polaron oscillations with THz frequencies are impulsively excited during the ultrafast localization of the electrons. Perturbation of such polaron oscillations with an external THz pulse induces nonlinear changes of the transverse polaron polarizability, reflected in distinct modifications to the oscillation phase as mapped in 2D-THz experiments. Further, the generation of mono-cycle THz pulses from asymmetric semiconductor quantum wells upon resonant intersubband excitation in the mid-infrared (MIR) range is demonstrated. The temporal shape of the emitted THz electric field is modified by controlling pulse duration and peak electric field of the MIR driving pulses. Phase-resolved 2D-MIR experiments confirm that the THz emission is predominantly due to a nonlinear shift current generated upon femtosecond intersubband excitation. The influence of combined intra- and interband currents on symmetry properties, which opens novel quantum pathways for phonon excitation in narrow-band-gap materials, is demonstrated by 2D-THz experiments on bismuth. Nonperturbative long-wavelength excitation of charge carriers close to the L points leads to an anisotropic carrier distribution, reflected in a six-fold azimuthal angular dependence of the pump-induced change of THz transmission. A concomitant symmetry reduction for certain electric-field polarizations allows for the excitation of phonons at the zone boundary which are reflected in oscillatory signals in the nonlinear 2D-THz response.

Over the past 20 years’ researchers have tried to utilize the remarkable properties of single-walled carbon nanotubes (SWCNTs) to create new high-tech materials and devices, such as strong light-weight composites, efficient electrical wires and super-fast transistors. But the mass production of these materials and devices are still hampered by the poor uniformity of the produced SWCNTs. These are hollow cylindrical tubes of carbon where the atomic structure of the tube wall consists of just a single atomic layer of carbon atoms arranged in a hexagonal grid. For a SWCNT the orientation of the hexagonal grid making up the tube wall is what determines its properties, this orientation is known as the chirality of a SWCNT. As an example, tubes with certain chiralities will be electrically conductive while others having different chiralities will be semiconducting. Today’s large scale methods for producing SWCNTs, commonly known as growth of SWCNTs, gives products with a large spread of different chiralities. A mixture of chiralities will give products with a mixture of different properties. This is one of the major problems holding back the use of SWCNTs in future materials and devices. The ultimate goal is to achieve growth where the resulting product is uniform, meaning that all of the SWCNTs have the same chirality, a process termed chirality-specific growth. To achieve chirality-specific growth of SWCNTs requires us to obtain a better fundamental understanding about how they grow, both from an experimental and a theoretical point of view. This work focuses on theoretical studies of SWCNT properties and how they relate to the growth process, thereby giving us vital new information about how SWCNTs grow and taking us ever closer to achieving the ultimate goal of chirality-specific growth. In this thesis, an introduction to the field is given and the current state of the art experiments focusing on chirality-specific growth of SWCNTs are presented. A brief review of the current theoretical works and computer simulations related to growth of SWCNTs is also presented. The results presented in this thesis are obtained using first principle density functional theory. The first study shows a correlation between the stability of SWCNT-fragments and the observed products from experiments. Calculations confirm that in 84% of the investigated cases the chirality of experimental products matches the chirality of the most stable SWCNT-fragments (within 0.2 eV). Further theoretical calculations also reveal a previously unknown link between the stability of SWCNT-fragments and their length. The calculations show that at specific SWCNT-fragment lengths the most stable chirality changes. Thus, introducing the concept of a switching length for SWCNT stability. How these new results link to the existing understanding of SWCNT growth is discussed at the end of the thesis.

The aim of this project is to examine the electric and magneticproperties of three monolayer chromium trihalides when doped withdifferent transitions metals, that is CrXY_6, where X=(Mn,Fe,Co,Ni,V)and Y=(Cl,Br,I). The calculations were made using the software programQuantum Espresso that used density functional theory to solveSchrödinger’s equation. The first step of the calculations was to optimize the atomic positionsand the lattice parameters to find the ground state energy of thecompounds. The magnetic configuration was also examined to find thefavorable configuration. With the optimized values for each compound,the band structure, density of states and the projected density ofstates was calculated. The results confirmed the ferromagnetic behaviorof non-doped compounds, however for some of the doped compounds themagnetic configurations changed to anti-ferromagnetic. Most of thecompounds retained their semiconductor properties when doped and had aband gap near the fermi-energy, while other changed to metallic or halfmetallic and had available electron states at fermi-energy.

Ultra-thin solar cells that incorporate earth-abundant and non-toxic materials are promising candidates in the endeavor toward sustainable energy harvesting. Methods to counteract the inevitable low absorption of thinner semiconductor layers are of high interest and have raised considerable attention in the research society. In an attempt to increase the absorption of these types of assemblies, optical coupling effects between the localized surface plasmon resonances (LSPR) of disordered Au nanostructures and a Fabry-Pérot cavity were studied using a previously established absorber/spacer/reflector stack. The disordered Au array was fabricated by evaporating a thin Au film on a substrate with a 55 nm SiO2 dielectric spacer and a 100 nm Al reflecting film, followed by thermal annealing. Nominal Au film thicknesses in the range of 5-25 Å and annealing temperatures of 200-500 oC were investigated. In situ spectroscopic ellipsometry measurements during the subsequent atomic layer deposition (ALD) of tin monosulfide (SnS) allowed analysis of how the optical properties of the SnS/Au absorber layer changed as a function of the growing SnS layer thickness. By employing the Transfer Matrix Method with the estimated optical properties from the in situ analysis, the absorptance of the absorber/spacer/reflector stacks was simulated as a function of the spacer thickness, revealing any signs of the characteristic anti-crossing behavior. It was discovered that a nominal Au film thickness of 25 Å, annealed at 450 oC, and coated with a SnS film of ∼13 nm primed toward the π-phase, resulted in strong optical coupling between the cavity mode and the LSPR. The energy difference at the avoided crossing in the specular reflectance measurement gave an estimated Rabi-splitting energy of 537 meV. This corresponded to about 40% of the original LSPR energy, placing itself within the ultra-strong coupling regime. To evaluate the relevance of the thin-layered structure in photovoltaic applications, more advanced computational methods are required to estimate the useful absorption that occurs in the SnS layer. Nevertheless, these results elucidate the realization of strong optical coupling effects between disordered Au nanostructures and a Fabry-Pérot cavity, and further the possibility of using scalable fabrication methods for this type of ultra-thin absorber/spacer/reflector stack.

No description available.