We have studied the effects of oxygen on hydrogenated amorphous/crystalline silicon films in terms of their structural and optical properties. Different hydrogenated silicon oxide (SiO:H) and silicon (Si:H) films are fabricated between microcrystalline and amorphous transition region. X-ray diffraction, Raman, FTIR and UV-Vis emission spectrometry have been used to characterize different films. A comparison of the results with those of different types of films like hydrogenated amorphous silicon oxide (a-SiO:H), hydrogenated amorphous silicon (a-Si:H) and microcrystalline silicon ($μ$c-Si:H) films reveal their superiority as an excellent substance for solar cell. X-ray diffraction, FTIR and Raman spectral analysis show that difference of the H dilution effect has a major effect on the structure of the film and the optical properties. Photoluminescence analysis of amorphous silicon-oxygen and silicon-hydride alloy films has established their efficient application appropriate as Si based light emitting devices. A large optical band gap of 1.83 eV and appearance of strong photo luminescence at 2.0 eV validates the applicability of a-SiO:H film as a better alternative for the solar cells.
Ultrananocrystalline diamond/hydrogenated amorphous carbon composite thin films synthesized via coaxial arc plasma possess a marked structural feature of diamond grains embedded in an amorphous carbon and a hydrogenated amorphous carbon matrix which are the largest constituents of the films. Since the amorphous nature yields much larger light absorption coefficients as well as a generation source of photo-induced carriers with UV rays, these films can be potential candidates for deep-UV photodetector applications. From some previous studies p-type conduction of the films has been realized by d…
Specific heat measurements of hydrogenated amorphous silicon prepared by hot-wire chemical vapor deposition show a large density of two-level systems at low temperature. Annealing at 200 °C, well below the growth temperature, does not significantly affect the already-low internal friction or the sound velocity, but irreversibly reduces the non-Debye specific heat by an order of magnitude at 2 K, indicating a large reduction of the density of two-level systems. Comparison of the specific heat to the internal friction suggests that the two-level systems are uncharacteristically decoupled from ac…
The thermally-induced structural evolution of silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) was investigated by X-ray photoelectron and absorption spectroscopy, as well as molecular dynamics (MD) simulations. The spectroscopic results indicate that the introduction of Si and O in hydrogenated amorphous carbon (a-C:H) increases the activation energy for the conversion of sp3- to sp2-bonded C. MD simulations indicate that the higher thermal stability of a-C:H:Si:O compared to a-C:H derives from the lower fraction of strained C-C sp3 bonds in a-C:H:Si:O.
We employ ab initio molecular dynamics to simulate the response of hydrogenated amorphous silicon to light exposure (Staebler-Wronski effect). We obtain improved microscopic understanding of PV operation, compute the motion of H atoms, and modes of light-induced degradation of photovoltaics. We clarify existing models of light-induced change in aSi:H and show that the Hydrogen collision model of Branz3 is correct in essentials.
Ferromagnetism above room temperature was observed in Cr-doped hydrogenated amorphous silicon films deposited by rf magnetron-sputtering. Structure analysis reveals that films are amorphous without any detectable precipitates up to the solubility limit 16 atomic percentages of Cr. Experimental results suggest that hydrogenation has a dramatic influence on magnetic properties, electrical conductivity and carrier concentration in the thin films. Pronounced anomalous Hall effect and magnetization curve both suggest the origin of the ferromagnetism may arises from percolation of magnetic polarons.
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22 % hydrogen were constructed. Starting from a random configuration, using physically relevant constraints, {\it ab initio} interactions and the experimental static structure factor, we construct realistic models of hydrogenated amorphous silicon. Our models confirm the presence of a high frequency localized band in the vibrational density of states due to Si-…
We have studied the effect of nitriding on the humidity sensing properties of hydrogenated amorphous carbon (a-C:H) films. The films were prepared in two stages combining the techniques of physical deposition in vapor phase evaporation (PAPVD) and plasma pulsed nitriding. By deconvolution of the Raman spectrum we identified two peaks corresponding to the D and G modes characteristic of a-C:H. After the N$_2$-H$_2$ plasma treating, the peaks narrowed and shifted to the right, which we associated with the incorporation of N into the structure. We compared the sensitivity to the relative humidity…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation. Its application to disordered solids is discussed. The conductivity is computed for a wide range of temperatures and doping is explored in a naive way by shifting the Fermi level. We observed the Meyer-Neldel rule for the electrical conductivity with E_MNR = 0.06 eV and a temperature coefficient of resistance, TCR ~ -2.0% K^-1 for a-Si:H. In general, experime…
The structural relaxation of pure amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) materials, that occurs during thermal annealing experiments, has been analysed by Raman spectroscopy and differential scanning calorimetry. Unlike a-Si, the heat evolved from a-Si:H cannot be explained by relaxation of the Si-Si network strain, but it reveals a derelaxation of the bond angle strain. Since the state of relaxation after annealing is very similar for pure and hydrogenated materials, our results give strong experimental support to the predicted configurational gap between a-Si an…
A study is presented of the structural changes occurring as a function of the annealing conditions in hydrogenated amorphous Si/Ge multilayers prepared by sputtering. Annealing changes the structure of the as-deposited multilayer except for the less severe conditions here applied (150 oC, time<22 h). For higher temperatures and/or times, the modifications consist of layer intermixing and surface degradation in the shape of bumps and craters. They are argued to be due to the formation of H bubbles upon heating. Hydrogen should be mostly released from the amorphous Ge layers.
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with simple models. Si-Si bond centers and Si ring centers are local energy minima as expected. We also describe a new mechanism for break- ing Si-H bonds to release free atomic H into the network: a fluctuation bond center detachment (FBCD) assisted diffusion. H dynamics in a-Si:H is dominated by structural fluctuations intrinsic to the amorphous phase not presen…
The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the first coordination number of C atoms) of a-C:H depends critically on the content of hydrogen. The increase of kinetic energy of incident radicals leads to the decrease of hydrogen content, which subsequently changes the ratio of sp3 bonded C atoms in a-C:H.
Ultranonocrystalline diamond/hydrogenated amorphous carbon composite thin films consist of three different components; ultrananocrystalline diamond crystallites, hydrogenated amorphous carbon, and grain boundaries between them. Since grain boundaries contain a lot of dangling bonds and unsaturated bonds, they would be a cause of carrier trap center degrading device performance in possible applications such as UV photo-detectors. We experimentally demonstrate hydrogen atoms preferentially incorporate at grain boundaries and terminate dangling bonds by means of several spectroscopic techniques. …
Surface resistivity of hydrogenated amorphous carbon films was measured as a function of the applied electrical field. The measured dependence shows a sharp ambipolar peak near zero gate voltage. Furthermore, we found that in some samples sheet resistance at the peak is as low as 7.5 kΩ/sq. This value is the same order of magnitude as the sheet resistance of a defect free graphene monolayer. Therefore a conclusion is made that an intrinsic graphene with dimensions of at least millimeters exist on the surface of amorphous carbon films. These results can open new perspectives not only for graphe…
The evolution is presented of infrared transmission spectra of hydrogenated and chlorinated amorphous silicon films versus the chlorine concentration and the annealing temperature. As the chlorine content increases, an increase of the 2100 cm-1 band intensity is observed. We associate this effect with the existence of SiH2CI2, mixed configurations. The Sic1 stretching band, located at 545 cm-1 in unannealed samples, shifts continuously up to 590 cm-1 as the annealing temperature increases. This displacement is attributed to a predominance of SiCI2, species around 500°C and their transformation…
We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple procedure to track the H dynamics in light-excited states. Consistent with recent experiments and computer simulations, we find that dihydride structures are formed for dynamics in the light-excited states, and we give explicit examples of pathways to these states. Our simulations appear to be consistent with aspects of the Staebler-Wronski effect, such as the …
Visible luminescence is observed from the composite of SiO2 with embedded silicon nanocrystallites produced by femtosecond laser irradiation of hydrogenated amorphous silicon (a-Si:H) film in air. The photoluminescence originates from the defect states at the interface between silicon crystallites and SiO2 matrix. The method could be used for fabrication of luminescent layers to increase energy conversion of a-Si:H solar cells.
The dynamics of charge carriers in amorphous semiconductors fundamentally differ from those in crystalline semiconductors due to the lack of long-range order and the high defect density. Despite intensive technology-driven research interests and the existence of well-established experimental techniques, such as photoconductivity time-of-flight and ultrafast optical measurements, many aspects of the dynamics of photo-excited charge carriers in amorphous semiconductors remain poorly understood. Here we demonstrate direct imaging of carrier dynamics in space and time after photo-excitation in hyd…
The resonant Raman scattering in N-IR - UV range from amorphous hydrogenated carbon (a-C:H) reveal inclusions of trans-polyacetylene (trans-(CH)x) chains with approximate length of up to 120 C=C units and inclusions of poly(p-phenylene vinylene) (PPV) polymer chains. The PPV is evidenced by a strong dispersive mode at ca. 1175 cm-1. It was found that the Raman response from core Ag trans-(CH)x modes incorporated into a-C:H to changing excitation energy is identical to of free-standing chains thus facilitating identification of trans-(CH)x in complex carbonaceous materials spectra.
Specific heat measurements from 2 to 300 K of hydrogenated amorphous silicon prepared by hot-wire chemical vapor deposition show a large excess specific heat at low temperature, significantly larger than the Debye specific heat calculated from the sound velocity. The as-prepared films have a Schottky anomaly that is associated with metastable hydrogen in the amorphous network, as well as large linear and excess cubic term commonly associated with tunneling two-level systems in amorphous solids. Annealing at 200 °C, a temperature that enables hydrogen mobility but not evaporation, irreversibly …
We present a fast and simple way to determine the erosion rate and absorption coefficient of hydrogenated amorphous carbon films exposed to a hydrogen atomic source based on ex-situ Raman micro-spectroscopy. Results are compared to ellipsometry measurement. The method is applied to films eroded at different temperatures. A maximum of the erosion rate is found at ~ 450 {\degree}C in agreement with previous results. This technique is suitable for future quantitative studies on the erosion of thin carbonaceous films, especially of interest for plasma wall interactions occurring in thermonuclear f…
Thermal stability of hydrogenated amorphous Si/Ge multilayers has been investigated by Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM) and Small-Angle X-Ray Diffraction (SAXRD) techniques. Amorphous H-Si/Ge multilayers were prepared by RF sputtering with 1.5 and 6 ml/min H2 flow-rate. It is shown by Elastic Recoil Detection Analysis (ERDA) that the hydrogen concentration increased by increasing H2 flow-rate. Annealing of the samples was carried out at 400 and 450 oC for several hours. It has been observed that samples prepared with 6 ml/min flow-rate at both annealin…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material, and its temperature dependence. We connect this to the ``fluctuating bond center detachment" mechanism for liberating H bonded to Si atoms. Next, from extended thermal MD simulation, we illustrate various mechanisms of H motion. The dynamics of the lattice is then linked to the electrons, and we point out that the squared electron-lattice coupling (and the the…
Recent experiments on hydrogenated amorphous silicon using infrared absorption spectroscopy have indicated the presence of mono- and divacancy in samples for concentration of up to 14\% hydrogen. Motivated by this observation, we study the microstructure of hydrogen in two model networks of hydrogen-rich amorphous silicon with particular emphasis on the nature of the distribution (of hydrogen), the presence of defects, and the characteristic features of the nuclear magnetic resonance spectra at low and high concentration of hydrogen. Our study reveals the presence of vacancies, which are the b…
We deposit intrinsic hydrogenated amorphous silicon (a-Si:H) thin films by reactive pulsed laser deposition, for various hydrogen pressures in the 0-20 Pa range, at a low deposition temperature of 120C, and investigate the hydrogen incorporation, structural, optical, and electrical properties of the films, as a function of the ambient hydrogen pressure. The film thickness decreases linearly as the hydrogen pressure increases. The hydrogen content of the films is determined by infrared spectroscopy and the optical bandgap from UV-Vis-NIR transmittance and reflectance measurements. Electric meas…
We describe a mechanism, which links the long-range potential fluctuations induced by charged defects to the low frequency resistance noise widely known as 1/f noise. This mechanism is amenable to the first principles microscopic calculation of the noise spectrum, which includes the absolute noise intensity. We have performed such a calculation for the thin films of hydrogenated amorphous silicon (a-Si:H) under the condition that current flows perpendicular to the plane of the films, and found a very good agreement between the theoretical noise intensity and the measured one. The mechanism des…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer visualization. The method have been extensively tested by investigating hydrogen and silicon dynamics in hydrogenated amorphous silicon (a-Si:H). By comparing the theoretical and experimental vibrational spectra we demonstrate how to relate vibrational properties to the structural stability, bonding and hydrogen diffusion. We extracted microscopic characteristics that …
The present work is essentially focused on the study of optical and structural properties of hydrogenated amorphous silicon thin films (a-Si:H) prepared by radio-frequency cathodic sputtering. We examine separately the influence of hydrogen partial pressure during film deposition, and the effect of post-deposition thermal annealings on the main optical characteristics of the layers such as refraction index, optical gap and Urbach energy. Using the grazing X-rays reflectometry technique, thin film structural properties are examined immediately after films deposition as well as after surface oxi…
Superconducting resonators used in millimeter-submillimeter astronomy would greatly benefit from deposited dielectrics with a small dielectric loss. We deposited hydrogenated amorphous silicon films using plasma-enhanced chemical vapor deposition, at substrate temperatures of 100°C, 250°C and 350°C. The measured void volume fraction, hydrogen content, microstructure parameter, and bond-angle disorder are negatively correlated with the substrate temperature. All three films have a loss tangent below $10^{-5}$ for a resonator energy of $10^5$ photons, at 120 mK and 4-7 GHz. This makes these film…
We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure corresponding to low (< 10%) and high (> 20%) concentration of H atoms are addressed and are compared to the experimental results with particular emphasis on the size of H clusters and local environment of H atoms.The linewidths of the nuclear magnetic resonance (NMR) spectrum for the model configurations are calculated in order to compare to the experimental N…
Inclusions of sp-hybridised, trans-polyacetylene [trans-(CH)x] and poly(p-phenylene vinylene) (PPV) chains are revealed using resonant Raman scattering (RRS) investigation of amorphous hydrogenated carbon (a-C:H) films in the near IR - UV range. The RRS spectra of trans-(CH)x core Ag modes and the PPV CC-H phenylene mode are found to transform and disperse as the laser excitation energy \hbarωL is increased from near IR through visible to UV, whereas sp-bonded inclusions only become evident in UV. This is attributed to \hbarωL probing of trans-(CH)x chain inhomogeneity and the distribution of …
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of widely varied conditions and are representative for this class of materials. We identify two different phases which are embedded in the a-Si:H matrix and quantified both according to their scattering cross-sections. First, 1.2 nm sized voids (multivacancies with more than 10 missing atoms) which form a superlattice with 1.6 nm void-to-void distance are detected…
Historically, the design of hybrid solar photovoltaic thermal (PVT) systems has focused on cooling crystalline silicon (c-Si)-based photovoltaic (PV) devices to avoid temperature-related losses. This approach neglects the associated performance losses in the thermal system and leads to a decrease in the overall exergy of the system. Consequently, this paper explores the use of hydrogenated amorphous silicon (a-Si:H) as an absorber material for PVT in an effort to maintain higher and more favourable operating temperatures for the thermal system. Amorphous silicon not only has a smaller temperat…
Structural and superconducting transitions of layered van der Waals (vdW) hydrogenated germanene (GeH) were observed under high-pressure compression and decompression processes. GeH possesses a superconducting transition at critical temperature (Tc) of 5.41 K at 8.39 GPa. A crystalline to amorphous transition occurs at 16.80 GPa while superconductivity remains. An abnormally increased Tc up to 6.1 K has been observed in the decompression process while the GeH remained amorphous. Thorough in-situ high-pressure synchrotron X-ray diffraction and in-situ high-pressure Raman spectroscopy with the d…
Low-loss deposited dielectrics will benefit superconducting devices such as integrated superconducting spectrometers, superconducting qubits and kinetic inductance parametric amplifiers. Compared with planar structures, multi-layer structures such as microstrips are more compact and eliminate radiation loss at high frequencies. Multi-layer structures are most easily fabricated with deposited dielectrics, which typically exhibit higher dielectric loss than crystalline dielectrics. We measured the sub-kelvin and low-power microwave and mm-submm wave dielectric loss of hydrogenated amorphous sili…
We report on the preparation of hydrogenated amorphous carbon nano-particles whose spectral characteristics include an absorption band at 217.5 nm with the profile and characteristics of the interstellar 217.5 nm feature. Vibrational spectra of these particles also contain the features commonly observed in absorption and emission from dust in the diffuse interstellar medium. These materials are produced under slow deposition conditions by minimizing the flux of incident carbon atoms and by reducing surface mobility. The initial chemistry leads to the formation of carbon chains, together with a…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in charge and spin. These properties are calculated with a recently developed density-matrix correlation-energy functional applied to a generalized Anderson Hamiltonian, consisting of tight-binding one-electron terms parametrizing hydrogenated amorphous silicon plus a local interaction term. The energy level splittings approach an asymptotic value for large valu…
NbO2 is a potential material for nanometric memristor devices, both in the amorphous and the crystalline form. We fabricated NbO2 thin films using RF-magnetron sputtering from a stoichiometric target. The as-deposited films were amorphous regardless of the sputtering parameters. Post deposition vacuum annealing of the films was necessary to achieve crystallinity. A high degree of crystallinity was obtained by optimizing annealing duration and temperature. The resistivity of the material increases as it undergoes a structural transition from amorphous to crystalline with the crystalline films b…
The thermal properties of amorphous and crystalline phases in chalcogenide phase change materials (PCM) play a key role in device performance for non-volatile random-access memory. Here, we report the nanothermal morphology of amorphous and crystalline phases in laser pulsed GeTe and Ge2Sb2Te5 thin films by scanning thermal microscopy (SThM). By performing SThM measurements and applying quantitative physical models to two film thicknesses, the PCM thermal conductivities and thermal boundary conductances between the PCM and SThM probe are independently estimated for the amorphous and crystallin…
We propose that the driving force of an ultrafast crystalline-to-amorphous transition in phase-change memory alloys are strained bonds existing in the (metastable) crystalline phase. For the prototypical example of GST, we demonstrate that upon breaking of long Ge-Te bond by photoexcitation Ge ion shot from an octahedral crystalline to a tetrahedral amorphous position by the uncompensated force of strained short bonds. Subsequent lattice relaxation stabilizes the tetrahedral surroundings of the Ge atoms and ensures the long-term stability of the optically induced phase.
Fabrication of graphene field effect transistor is described which uses an intrinsic graphene on the surface of as deposited hydrogenated amorphous carbon films. Ambipolar characteristic has been demonstrated typical for graphene devices, which changes to unipolar characteristic if the surface graphene was etched in oxygen plasma. Because amorphous carbon films can be growth easily, with unlimited dimensions and no transfer of graphene is necessary, this can open new perspective for graphene electronics.
A model describing the asymmetric giant magnetoimpedance (GMI) in field-annealed amorphous ribbons is proposed. It is assumed that the ribbon consists of an inner amorphous core and surface hard magnetic crystalline layers. The model is based on a simultaneous solution of linearizied Maxwell equations and Landau-Lifshitz equation. The coupling between the surface layers and the amorphous core is described in terms of an effective bias field. Analytical expressions for the frequency and field dependences of the ribbon impedance are found. The calculated dependences are in a qualitative agreemen…
Amorphous/crystalline multilayer structures of Fe-P alloys were deposited electrochemically using the single bath technique. Hall-Petch behavior of microhardness with respect to sublayer thickness was observed down to a sublayer thickness of 15 nm. For thinner sublayers, a hardness plateau was obtained. The transition at a sublayer thickness of 15 nm coincides with the loss of the multilayer structure as observed in transmission electron microscopy. The transition is a possible result of a change in the amorphous to crystalline sublayer thickness ratio and the interface roughness development d…
This study provides a new insight into the processes which occur when thin film hydrogenated amorphous silicon is subjected to UV laser irradiation in the presence of oxygen. It achieves this by observing the effects of subjecting the films to progressively increasing laser radiation doses. This reveals that an array of nuclei is first created, leading to the formation of a well-defined crystalline network, consistent with the structure of silicon oxide. Further irradiation results in the formation of cone-like structures on the crystalline network, due to silicon-oxygen bond breakage and migr…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at non-epitaxial interfaces between amorphous and crystalline oxides provides useful insight onto this debate. Furthermore, using amorphous oxides offers a low-cost route towards realizing 2DEGs for device applications. In this work, the band offsets of a simple model system of amorphous-crystalline oxide interface are investigated. The model system consists of …
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes ranging from classical model-potential molecular dynamics to ab-initio methods. We found that in coordination defect-free samples the band alignment is almost vanishing and independent on interface details. In defect-rich samples, instead, the band alignment is sizeably different with respect to the defect-free case, but, remarkably, almost independent on the conc…
We examine the ultrafast optical response of the crystalline and amorphous phases of the phase change material Ge$_2$Sb$_2$Te$_5$ below the phase transformation threshold. Simultaneous measurement of the transmissivity and reflectivity of thin film samples yields the time-dependent evolution of the dielectric function for both phases. We then identify how lattice motion and electronic excitation manifest in the dielectric response. The dielectric response of both phases is large but markedly different. At 800 nm, the changes in amorphous GST are well described by the Drude response of the gene…
Metropolis Monte Carlo simulations of the eutectic NaK alloy are performed using the Second Moment Approximation (SMA) model potential across a wide range of temperatures at constant pressure. The alloy structure and thermodynamics are analyzed along with the atomic level structures using a variety of structure identification methods. Both enthalpy and density are followed along an annealing process that reveals a clear melting point around 250 K. At lower temperatures, two thermodynamic branches are identified as crystalline and amorphous solids.
In the search for phase change materials (PCM) that may rival traditional random access memory, a complete understanding of the amorphous to crystalline phase transition is required. For the well-known Ge2Sb2Te5 (GST) and GeTe (GT) chalcogenides, which display nucleation and growth dominated crystallization kinetics, respectively, this work explores the nanomechanical morphology of amorphous and crystalline phases in 50 nm thin films. Subjecting these PCM specimens to a lateral thermal gradient spanning the crystallization temperature allows for a detailed morphological investigation. Surface …
We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in their high temperature paramagnetic state. It is based on a projection of the total magnetic energy of the system onto local pair clusters, allowing the interactions to vary independently as a response to their local environments. We demonstrate our method by deriving the distance dependent exchange interactions in vibrating crystalline CrN, a Ti$_{0.5}$Cr$_{0.5}$N solid solution as well as in amorphous CrN. Our met…
Magnesium nickel hydride films have earlier been suggested for several optoelectronic applications, but the optical properties and band gap have not been firmly established. In this work, the dielectric functions and the optical band gaps of thin films of Mg2NiH4 have been determined experimentally from optical modeling using spectroscopic ellipsometry and spectrophotometry in the photon energy range between 0.7 and 4.2 eV. Samples were prepared by reactive sputtering, resulting in a single-layer geometry that could easily be studied by ellipsometry. Crystalline samples were prepared by anneal…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps across the phase boundary lead to fracture and damage, which is an essential consideration in designing silicon based anodes for lithium ion batteries. During initial lithiation, a moving phase boundary advances into the wafer starting from the surface facing the lithium electrode, transforming crystalline silicon into amorphous LixSi. The resulting biaxial com…
Amorphous materials are integral part of todays technology, they commonly are performant and versatile in integration. Consequently, future applications increasingly aim to harvest the potential of the amorphous state. Establishing its structure-property relationship, however, is inherently challenging using diffraction-based techniques yet is extremely desirable for developing advanced functionalities. In this article, we introduce a set of transmission electron microscopy-based techniques to locally quantify the structure of a material. This unique approach allows to clearly identify the spa…
Crystalline nanoparticles of cadmium iodide where suspended in the amorphous matrix of antimony trisulphide. Both materials are layered structured and have large band-gaps however cadmium iodide exhibits polytypism, i.e. it exists in various different crystalline states. Different crystalline states are marked by wholely different dielectric constants which give rise to sharp surface plasmon resonance (SPR) peaks in the UV-visible. The manuscript details the variation in SPR's with heat-treatment of the films.
