Lead halide perovskite solar cells (PSCs) are considered the fastest growing photovoltaic technology, reaching an outstanding certified power conversion efficiency of 24.2% in just 10 years. The best performing PSCs are based on polycrystalline films, where the presence of grain boundaries and ultra-fast crystallization limit the further development of their performance by increasing the bulk and surface defects. Compared to their polycrystalline counterparts, single crystals of lead halide perovskites have been shown to possess much lower trap-state densities and diffusion lengths exceeding 100𝜇m. In this thesis, using a solution space-limited inverse temperature crystallization method, twenty-microns thick single crystals of MAPbI3 are grown directly on the charge selective contact to construct highly reproducible p-i-n inverted type solar cells with fill factors(FF) as high as 84.3% and power conversion efficiencies (PCEs) exceeding 21% under 1 sun illumination (AM 1.5G). A key requisite for high PCEs is avoiding surface hydration, in which moisture attacks the perovskite/transporting layer interface and causes a significant decrease in short-circuit current. These solar cells set a record for single crystal PSCs, and highlight the potential of single crystal PSCs in furthering perovskite photovoltaic technology.

Metal chalcogenides form an important class of inorganic materials, which include several technologically important applications. The design of metal chlcogenides is of technological interest and has encouraged recent research into moderate temperature solid-state synthetic methods for the single crystal growth of new materials. The aim of this project is the investigation and development of synthetic methodology for the synthesis of novel metal chlcogenides. The new inorganic compounds of the type “M(AlS2)(GeS2)” (M = Na and K) are new metal-chalcogenides, synthesized by the classical solid state approach. The characterization of these compounds was carried out by Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Spectroscopy (EDS), Single crystal and powder X-ray diffraction, solid state Nuclear Magnetic Resonance (NMR), Ultraviolet-visible (UV-VIS), Infrared (IR) and Raman spectroscopy. These theses study the synthesis of metal chalcogenides through the use of standard chemical techniques. The systematic studies demonstrate the effect of the reactants ratio and reaction temperature on the synthesis and growth of the single crystals. Metal chalcogenides have several potential applications in gas separation, ion exchange, environmental remediation, and energy storage. Especially, the ion exchange materials have found possible applications in waste-water treatment, water softening, metal separation, and production of high purity water.

<p> An X-ray study of the various phases of anhydrous sodium pyrophosphate has been carried out. The system began with an ordered structure in orthorhombic space group P212121 and ended with a completely disordered structure in hexagonal space group P63/mmc, All the intermediate phases were partially disordered.</p> <p> The crystal structure of the first two phases of the system were determined while the rest were only partially solved due to the complexity of the disorder involved. A discussion on the symmetry aspects of the phase transformations was given and a model for the disorder of the hexagonal phase was proposed.</p> <p> As an integral part of the study the room-temperature phase of sodium diarsenate was also investigated.</p> / Thesis / Doctor of Philosophy (PhD)

<p> The structure of one of the complexes of rhenium (V) is discussed in this work, namely,[ReOOH(en) 2] (ClO4)2. Chapter I, the Introduction, surveys some of the recent work on rhenium complexes and introduces the basic problems. Chapter II contains a summary of most of the relevant theory for crystal structure determinations. The partial solution of the structure is given in Chapter III entitled Experimental. This section concludes with a discussion of the ambiguity of the actual space group, the ambiguity being whether the space group is P1, or P1. Chapter IV summarizes and discusses the results obtained and compares them with other known results. Anomolous dispersion and neutron diffraction are suggested as possible means for complete solution.</p> / Thesis / Master of Science (MSc)

No description available.

In this work, we investigate several aspects of photonic crystal waveguides through modeling and simulation. We introduce a one-dimensional model for two-dimensional photonic crystal fibers (PCFs), analyze tapered PCFs, analyze planar photonic crystal waveguides and one-dimensional PCFs with infinite periodic cladding, and investigate transmission properties of a novel type of fiber, referred to as Fresnel fiber. A simple, fast, and efficient one-dimensional model is proposed. It is shown that the model is capable of predicting the normalized propagation constant, group-velocity dispersion, effective area, and leakage loss for PCFs of hexagonal lattice structure with a reasonable degree of accuracy when compared to published results that are based on numerical techniques. Using the proposed model, we investigate tapered PCFs by approximating the tapered section as a series of uniform sections along the axial direction. We show that the total field inside the tapered section of the PCF can be evaluated as a superposition of local normal modes that are coupled among each other. Several factors affecting the adiabaticity of tapered PCFs, such as taper length, taper shape, and number of air hole rings are investigated. Adiabaticity of tapered PCFs is also examined. A new type of fiber structure, referred to as Fresnel fiber, is introduced. This fiber can be designed to have attractive transmission properties. We present carefully designed Fresnel fiber structures that provide shifted or flattened dispersion characteristics, large negative dispersion, or large or small effective area, making them very attractive for applications in fiber-optic communication systems. To examine the true photonic crystal modes, for which the guidance mechanism is not based on total internal reflection, photonic crystal planar waveguides with infinite periodic cladding are studied. Attention will be focused on analytical solutions to the ideal one-dimensional planar photonic crystal waveguides that consist of infinite number of cladding layers based on an impedance approach. We show that these solutions allow one to distinguish clearly between light guidance due to total internal reflection and light guidance due to the photonic crystal effect. The analysis of one-dimensional PCFs with infinite periodic cladding is carried out in conjunction with an equivalent T-circuits method to model the rings that are close to the core of the fiber. Then, at sufficiently large distance from the core, the rest of the cladding rings are approximated by planar layers. This approach can successfully estimate the propagation constants and fields for true photonic crystal modes in both solid-core and hollow-core PCFs with a high accuracy. <i>Original file (released May 10, 2007) replaced Oct. 3, 2012 GMc per DePauw]</i> / Ph. D.

A single crystal sapphire optical fiber has been developed with an optical cladding that is used to reduce the number of modes that propagate in the fiber. This fiber is the first single crystal sapphire photonic crystal fiber ever produced. Fabrication of the optical cladding reduces the number of modes in the fiber by lowering the effective refractive index around the core, which limits the amount of loss. Different fiber designs were analyzed using Comsol Multiphysics to find the modal volumes of each. The MIT Photonic Bands modeling program was used to see if the first photonic band gap fiber could be achieved theoretically. The fibers were qualified using far field pattern and photodetector measurements as well as gas sensing experiments. The fibers were then exposed to a harsh environment of 1000 °C with a coating of alumina to test the resistance to scattering of the fiber. The fibers were also examined using materials characterization equipment to see how the harsh environments impacted the optical and mechanical stability of the bundled fiber. / Ph. D.

No description available.

No / The structure of C16H10N4O4[HCl,1.5CH3OH], Mr = 406.80, has been determined from X-ray diffraction data. The crystals are monoclinic, space group C2/c, with eight molecules per unit cell and a = 21.482(4), b = 7.131(1), c = 24.495(5) A ° , b = 111.01(3) , crystal density Dc = 1.546 g/cm3. The material was difficult to crystallize and crystals produced were found to be poor diffractors. Intensity data were measured at liquid nitrogen temperature using a weakly diffracting crystal typical of the batch. However the X-ray analysis has finally enabled the chemical constitution of this cryptolepine derivative, which was previously incorrectly assigned, to be unequivocally established. Direct methods were used to solve the structure which was refined by full-matrix least squares to a conventional R-index of 0.0798 for 2,861 reflections and 268 parameters. The 7,9-dinitrocryptolepine molecule is highly planar with a strong intramolecular hydrogen bond between N(10) in ring C and O(92) of a nitro group. There are a number of intermolecular hydrogen bonds involving the cryptolepine derivative the hydrochloride and both solvated methanols. One of the methanol solvate molecules (methanol 2) is unusually disordered with its C atom lying exactly on a crystallographic twofold axis. Consequently the methanol OH and H3 groups are at 0.5 occupancy and repeated by the twofold symmetry.

No / A hybrid molecular mechanics and quantum mechanics solid state DFT method is used to re-rank the stability of racemic and enantiopure crystal structures of four molecules; 4-hydroxymethyl-2-oxazolidinone, 5-hydroxymethyl-2-oxazolidinone, 2-(4-hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy and 2-(3-hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy. Previous work using a force field based method to predict these crystal structures indicated that the lattice energy may be a suitable criterion for predicting whether a chiral molecule will resolve spontaneously on crystallisation. However, in some cases, the method had predicted an unrealistically high lattice energy for the structure corresponding to the experimentally observed one. The Hybrid DFT method successfully predicts those molecules which resolve spontaneously and furthermore predicts satisfactory lattice energies for all experimentally observed structures. Based on a comparison of the predicted lattice energies from the two methods it is concluded that the force fields used were not sufficiently accurate to predict spontaneous resolution with any confidence. However, the Hybrid DFT method is shown to be sufficiently accurate for making such predictions.