Among emerging materials systems for thermoelectric applications, the early transition-metal nitrides based on ScN and CrN show unexpectedly promising properties. These properties are determined by high Seebeck coefficient, low thermal conductivity, and high electrical conductivity. There is, however, still a need to improve the thermoelectric properties. One idea is to introduce dopants or alloying elements to alter the concentration, mobility, and/or type of charge carriers, such as in (Cr1-xVx)N. Another is to focus on the different scattering mechanisms, such as to reduce the scattering of electrons and increase the scattering of phonons, thus increasing the electrical conductivity while lowering the thermal conductivity. Electrical conductivity can be altered by grain boundary modifications, such as larger grains as well as metallic inclusions, for a smoother interface for the electrons. Such nanoinclusions could potentially also act as phonon scattering centra. Phonon scattering can also occur by site substitution of isoelectronic but heavier atoms, which could reduce the phonon mean free path while retaining the electrical conductivity. For CrN, the obvious substitutions are Mo or W.This thesis investigates these effects for CrN-based materials, and how to control the growth of them in a DC-magnetron sputtering system.First, an optimization study for CrN was made, here the power was fixed while the temperature and nitrogen content were varied. Second, the effect of in-situ annealing at the deposition temperature was investigated. Here, both films with pure CrN and films with a mix of CrN and Cr2N were annealed. It was found that temperature, pressure, and ambient gas have a large effect on the decomposition of CrN to Cr2N. Third, alloying with V and Mo was implemented. It was found that Mo quickly breaks the rock-salt structure, and for further investigation of CrMoN and Cr(Mo,V)N systems, other deposition methods which allows for lower deposition rates need to be investigated.The sample deemed best was the CrVN-sample, showing a Seebeck coefficient of -141 μV/K, resistivity of 1520 μΩ∙cm and a power factor of 1.3 mW/mK2.

The Electron Localization Function (ELF) measures electron localization within matter and provides insights into the nature of bonds in materials and molecules. This thesis examines the relationship between ELF and binding energy in bimolecular systems, focusing on van der Waals interactions—specifically Keesom forces, Debye forces, and London dispersion forces—which play significant roles in molecular and crystalline materials. This research addresses the challenge of accurately calculating binding energies in crystalline materials by exploring their correlation with ELF. Using Density Functional Theory (DFT) with two exchange-correlation functionals, rev-vdW-DF2 and PBE-D3(BJ), this study proposes a method for calculating binding energies in crystalline materials with promising accuracy. By analysing the ELF and its correlation with binding energies in 75 bimolecular systems, the research demonstrates a strong linear correlation, with a coefficient of determination (R2) reaching up to 0.956. The findings suggest that ELF can effectively differentiate between weak and strong van der Waals interactions, providing a reliable metric for evaluating interaction strengths. The results indicate that ELF is a valuable tool for understanding the strength of molecular interactions, with potential applications in materials science and electronic structure theory. The study highlights the importance of refining the accuracy of the ELF-based method and expanding its scope to include other types of non-covalent interactions, such as halogen bonds. The main contribution of this thesis is the exploration of methodologies for analysing and predicting molecular interaction strengths within crystalline materials, which may improve computational approaches in the field. Deriving binding energies within the unit cell directly from the ELF has the potential to simplify practical calculations.

In this thesis, a numerical study of simulating and computing the magnetocaloric properties of magnetic materials is presented. The main objective was to deduce the optimal procedure to obtain the isothermal change in entropy of magnetic systems, by evaluating two different formulas of entropy extraction, one relying on the magnetization of the material and the other on the magnet's heat capacity. The magnetic systems were simulated using two different Monte Carlo algorithms, the Metropolis and Wang-Landau procedures. The two entropy methods proved to be comparably similar to one another. Both approaches produced reliable and consistent results, though finite size effects could occur if the simulated system became too small. Erroneous fluctuations that invalidated the results did not seem stem from discrepancies between the entropy methods but mainly from the computation of the heat capacity itself. Accurate determination of the heat capacity via an internal energy derivative generated excellent results, while a heat capacity obtained from a variance formula of the internal energy rendered the extracted entropy unusable. The results acquired from the Metropolis algorithm were consistent, accurate and dependable, while all of those produced via the Wang-Landau method exhibited intrinsic fluctuations of varying severity. The Wang-Landau method also proved to be computationally ineffective compared to the Metropolis algorithm, rendering the method not suitable for magnetic simulations of this type.

Artificial light surrounds us in a manifold of shapes. It is mainly utilized for illumination, but also for graphical communication of complex and evolving messages and information, among other things. It can be generated in different ways with incandescent lamps and fluorescent tubes constituting two common examples. Organic solid state light-generation technologies, which boast advantages such as solution processability, thin and flexible form factors, and large versatility, are modern additions to the field. But regardless of the means of generation, whenever light is to be used to communicate information, as signage or displays, it needs to be patterned. Unfortunately patterning is often complicated and expensive from a fabrication point of view, or renders the devices inefficient. To bridge the gap between present technologies and the need for low-cost and low-complexity patterned light emitters, it is important to develop new device architectures and/or fabrication procedures. In this thesis we show that patterned light emission can be attained from solution processable bilayer light-emitting electrochemical cells (LECs), in which the bilayer stack comprises an electrolyte and an organic semiconductor as the first and second layer, respectively. We investigate a subtractive direct-write approach, in which electrolyte is displaced and patterned by the contact motion of a thin stylus, as well as an additive inkjet-patterning technique. Both result in electroluminescent patterns, e.g., light-emitting sketches and microscopic signage with high pixel density. But they can also build macroscopic patterned regions with homogeneous emission depending on the design of electrolyte features. Using an in-operando optical microscopy study we have investigated the operational physics and some limiting factors of the bilayer LECs. More specifically we find that the electrolyte film homogeneity is a key property for high optical quality, and that the emitting region is defined by the location of the interfaces between electrolyte, anode, and organic semiconductor. We observe that the cationic diffusion length is less than one micrometer in our employed organic semiconductors, and rationalize the localized emission by cationic electric double-layer formation at the cathode, and the electronically insulating electrolyte at the anode. To date, the presented luminescent signage devices feature high-resolution patterns, in both pixelated and line-art form, and show great robustness in terms of fabrication and material compatibility. Being LECs, they have the potential for truly low-cost solution processing, which opens up for new applications and implementations. However, these first reports on patterned bilayer LECs leave plenty of room for improvements of the optical and electronic characteristics. For instance, if the optoelectronic properties of the devices were better understood, a rational design of microscopic electrolyte features could provide for both more efficient LECs, and for more homogeneous light emission from the patterned regions.

Topological insulators are materials with their electronic band structure in bulk resembling that of an ordinary insulator, but the surface states are metallic. These surface states are topologically protected, meaning that they are robust against impurities. The topological phenomena of three dimensional topological insulators can be expressed within topological field theories, predicting axion electrodynamics and the topological magnetoelectric effect. An experiment have been suggested to measure the topological phenomena. In this thesis, the underlying theory and details around the experiment are explained and more detailed derivations and expressions are provided.

Abstract This report is about the creation of a test system for development of a control system for a off the shelf RC-helicopter, which can be bought for about two thousand SEK. The test system consists of both electronics for controlling the helicopter and mechanical constrainer. The constrainer is used for mounting the helicopter so that it won´t crash.A circuit board including processor and sensors was manufactured. This was used for doing test of the different control algorithms. In this way were we able to analyze the quality of the sensors chosen, and what other sensors that could contribute to the control of the system.Basic helicopter control have been studied and presented in the report. Also different kinds of regulation algorithm were presented. These have also been implemented and tested in the test system.Experiments were made to identify how signals in the radio controller were mixed and translated before they were sent to the receiver, to be used to control the helicopter. This could later be used to translate the control signal from the regulators.Demonstrations, with the help of the test system, revealed the pros and cons of the different sensors and other hardware. Different regulation techniques were also tested and analyzed. / Bakgrund Skillnaden mellan att styra en helikopter och ett flygplan är att en helikopter hela tiden behöver generera sin egen lyftkraft för att hålla sig flygande men den kan till skillnad från ett flygplan utföra så kallad 3D flygning. Det betyder att den kan flyga uppåt, nedåt, framåt, bakåt, höger, vänster och även stå helt still i luften. Detta gör också att en helikopter är svårare att kontrollera än ett flygplan. Utvecklingen av kontrollsystem för att minska arbetsbördan för piloter av riktiga helikoptrar skedde i början av 90-talet när fly-by-wire d.v.s. elektronisk styrning, infördes i en del helikoptrar.[1] [2] Idag har de moderna helikoptrarna, speciellt inom det militära, avancerade kontrollsystem för att hjälpa piloten. [3]När det kommer till vanliga kommersiella Radiostyrda helikoptrar (RC-helikoptrar) har de oftast endast ett gir-gyro. Detta är ett hjälpmedel som gör helikoptern mindre känslig för kastvindar. Resten av styrningen sköter RC-piloten med hjälp av en radiosändare som skickar styrsignalerna till helikoptern. Genom att se hur RC-helikoptern rör sig i luften som enda återkoppling så måste RC-piloten justera dessa styrsignaler för att inte helikoptern ska krascha. Att flyga en RC-helikopter har alltid ansetts vara en svår uppgift eftersom RC-piloten hela tiden måste korrigera helikoptern. Den första svårigheten med att flyga en RC-helikopter är att hålla den stabil i luften, d.v.s. hålla den hovrande. För att lära sig detta rekommenderar nästan alla RC-flygare att man ska använda sig av en simulator som kopplas till dator. Med denna kan man övningsflyga i en datormiljö innan man försöker med en riktig RC-helikopter. Har man dock köpt en RC-helikopter för 2000 kronor vill förmodligen de flesta inte köpa en simulator för ytterligare 2000 kronor innan man kan börja flyga den. Istället vill man säkert börja flyga sin nya helikopter direkt. Det finns dyra RC-helikoptrar som har hjälpelektronik för stabilisering av helikoptern. Dessa är inget som man köper om man bara vill flyga strövis på sin fritid, eftersom priset är så högt. Det finns även elektronik som man kan koppla på sin befintliga helikopter som hjälper till med stabiliseringen, men den kostar mer än dubbelt så mycket som en ingångsmodell av en RC-helikopter. [4]Eftersom vi själva är intresserade av att lära oss att flyga så kände vi oss utmanade att göra något åt saken. Vi bestämde oss att undersöka möjligheterna att med hjälp av elektronik styra en vanlig RC-helikopter som går att köpa i handeln.Denna rapport kan vara till hjälp för ingenjörer som ska designa ett styrsystem till en radiostyrd helikopter genom att ge förståelse för de problem som kan uppstå vid denna typ av utveckling.

Mesoscopic spin systems can be designed and fabricated using modern nano-fabrication techniques. These systems can contain large numbers of patterned ferromagnetic elements, for which the shape will generally determine their effective mesospin dimensionality. The lateral arrangement of these mesospins can be further used to tune the interactions between them. With an appropriate choice of material, it is possible to define a temperature range where thermal fluctuations of these mesospins are experimentally accessible. To actively define this range, we use δ-doped Palladium, a three-layer system of Palladium—Iron—Palladium, for which the Curie-temperature scales with the Iron layer thickness. The patterned mesoscopic elements used in this work have a stadium-like shape that promotes a single magnetic domain state, thus making these islands behave as one-dimensional Ising-like mesospins that can be observed using magnetic imaging techniques. We investigate the impact on the magnetic order resulting from modifications of the square spin ice geometry. By adding, removing and merging elements in the square artificial spin ice architecture, energy-landscape variations can be realized. Firstly, an added interaction modifier is used to equilibrate the interactions between the mesospins at the vertex level, which can restore the degenerate ground state of the square spin ice model. Secondly, the removal of elements can lead to topologically frustrated spin systems, as not all building blocks can simultaneously be in their lowest energy state. Furthermore, the merging results in multiple element sizes in the mesospin system. As the magnetization reversal barrier is dependent on the element size, these mesospin systems have different energy barriers. The thermal ordering process in such a system differs from a single-size element system with its unique energy barrier. Using reciprocal space analysis tools like the magnetic spin structure factor we show that systems with multiple element sizes achieve a higher short-range order then their single-size element references. The magnetic order in mesoscopic spin systems could successfully be tailored by modifications of the lattice geometry.

Ultrafast dynamical processes in magnetic systems have become the subject of intense research during the last two decades, initiated by the pioneering discovery of femtosecond laser-induced demagnetization in nickel. In this thesis, we develop theory for fast and ultrafast magnetization dynamics. In particular, we build relativistic theory to explain the magnetization dynamics observed at short timescales in pump-probe magneto-optical experiments and compute from first-principles the coherent laser-induced magnetization. In the developed relativistic theory, we start from the fundamental Dirac-Kohn-Sham equation that includes all relativistic effects related to spin and orbital magnetism as well as the magnetic exchange interaction and any external electromagnetic field. As it describes both particle and antiparticle, a separation between them is sought because we focus on low-energy excitations within the particle system. Doing so, we derive the extended Pauli Hamiltonian that captures all relativistic contributions in first order; the most significant one is the full spin-orbit interaction (gauge invariant and Hermitian). Noteworthy, we find that this relativistic framework explains a wide range of dynamical magnetic phenomena. To mention, (i) we show that the phenomenological Landau-Lifshitz-Gilbert equation of spin dynamics can be rigorously obtained from the Dirac-Kohn-Sham equation and we derive an exact expression for the tensorial Gilbert damping. (ii) We derive, from the gauge-invariant part of the spin-orbit interaction, the existence of a relativistic interaction that linearly couples the angular momentum of the electromagnetic field and the electron spin. We show this spin-photon interaction to provide the previously unknown origin of the angular magneto-electric coupling, to explain coherent ultrafast magnetism, and to lead to a new torque, the optical spin-orbit torque. (iii) We derive a definite description of magnetic inertia (spin nutation) in ultrafast magnetization dynamics and show that it is a higher-order spin-orbit effect. (iv) We develop a unified theory of magnetization dynamics that includes spin currents and show that the nonrelativistic spin currents naturally lead to the current-induced spin-transfer torques, whereas the relativistic spin currents lead to spin-orbit torques. (v) Using the relativistic framework together with ab initio magneto-optical calculations we show that relativistic laser-induced spin-flip transitions do not explain the measured large laser-induced demagnetization. Employing the ab initio relativistic framework, we calculate the amount of magnetization that can be imparted in a material by means of circularly polarized light – the so-called inverse Faraday effect. We show the existence of both spin and orbital induced magnetizations, which surprisingly reveal a different behavior. We establish that the laser-induced magnetization is antisymmetric in the light’s helicity for nonmagnets, antiferromagnets and paramagnets; however, it is only asymmetric for ferromagnets.

The main goal of this thesis was to simulate a solar cell with the symbolic manipulation tool Maple and discuss the strength and weaknesses of using Maple instead of the already known simulation program PC1D. This was done mainly by solving the three essential differential equations governing the current density and excess electron and hole densities in the solar cell. This could be done easily by using known simplifications especially the low injection assumption. However it was also a success without using this particular simplification but the solutions had to be achieved using a numerical method instead of direct methods. The results were confirmed by setting up the same solar cell with PC1D. The conclusion is that Maple gives the user increased freedom when setting up the solar cell, however PC1D is easier to use if this freedom is not needed. At the end of this thesis a brief introduction is also made on the possibility of using Maple with a tandem cell setup instead of single junction.

Abstract Carbon nanotubes (CNTs) have extraordinary mechanical and electrical properties. Together with their small dimensions and low density, they are attractive candidates for building blocks in future nanoelectromechanical systems and for many other applications. The extraordinary properties are however only attained by perfectly crystalline CNTs and quickly deteriorate when defects are introduced to the structure. The growth technique affects the crystallinity where in general CNTs grown by arc-discharge are close to perfectly crystalline, while CVD-grown CNTs have large defect densities. Mechanical deformation also affects these properties, even without introducing defects. When CNTs are bent they behave similarly to drinking straws, i.e. they buckle or ripple and their bending stiffness drops abruptly. In this thesis, the mechanical behaviour of individual CNTs and vertically aligned carbon nanofibers (VACNFs) has been studied by performing force measurements inside electron microscopes. Cantilevered CNTs, and VACNFs, were bent using a force sensor, yielding force-deflection curves while their structure was imaged simultaneously. We have found that CNTs grown by arc-discharge have a high enough crystallinity to possess a Young’s modulus close to the ideal value of 1 TPa. CVD-grown CNTs possess a Young’s modulus that is about one order of magnitude smaller, due to their large defect density. The VACNFs are yet another order of magnitude softer as a result of their cup-stacked internal structure.  We also found that a high defect density will increase the critical strain for the rippling onset and the relative post-rippling stiffness. Multi-walled CNTs with a small inner diameter are less prone to ripple and have a larger relative post-rippling stiffness. Our findings show large variations in the onset of rippling and the bending stiffness before and after rippling. These variations open up possibilities of tailoring the mechanical properties for specific applications. / Baksidetext Carbon nanotubes (CNTs) have extraordinary mechanical and electrical properties. Together with their small dimensions and low density, they are attractive candidates for building blocks in nanoelectromechanical systems (NEMS), and many other applications.  In this thesis the mechanical behaviour of individual CNTs and vertically aligned carbon nanofibers has been studied by performing force measurements inside electron microscopes. We have found that the mechanical behaviour is very sensitive to the defect density and the internal structure of the CNTs. The extraordinary properties are only attained by defect free CNTs and quickly deteriorate if defects are introduced to the structure. Mechanical deformations also alter these properties. Single-walled CNTs behave similarly to drinking straws when bent, i.e. they buckle, while the inner tubes of multi-walled CNTs prevent buckling. Instead a more distributed rippling pattern is created for multi-walled CNTs. Both these deformation behaviours will cause an abrupt drop in the bending stiffness, which is detrimental for many applications. The findings in this work will have implications for the design of future NEMS. / <p>Artikel 2 Image formation mechanisms tidigare som manuskript, nu publicerad: urn:nbn:se:kau:diva-16425 (MÅ 150924)</p>