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Titanium dioxide is a well-studied and popular photocatalyst, but a number of factors still prevent its widespread use in a number of commercial applications. In this thesis we explored the synthesis of titanium dioxide nanoparticles via the sol-gel method, with the goal of creating a viable catalyst for the visible-light degradation of wastewater dyes. A number of different synthetic pathways were explored and developed, and the products categorised with respect to nanoparticle size, shape and crystallinity as well as electronic and photocatalytic properties.

This thesis addresses two separate problems - an investigation of the interaction of probe molecules with crystalline rutile and an investigation of the environment of group IA and IIA elements in organometallic compounds. Ab-initio Hartree-Fock calculations have been performed, aimed at investigating the interactions between the ionic surface of a crystal and an adsorbate molecule. Titanium dioxide, a material important for catalysis, electronic components and pigments, was chosen as the substrate, with carbon monoxide as the probe molecule. The calculations were carried out using the Crystal92 program, for the (110) surface of the Rutile polymorph of TiO(_2), employing a slab with a thickness of 5 atomic layers. The calculations investigated two orientations of the CO molecule with the molecular axis perpendicular to the surface. Results are reported showing contour diagrams for slices through the energy hypersurface parallel and perpendicular to the surface of the substrate. In order to facilitate the work described above, a program 'Builder2' was developed. This provides a convenient means for generating models of slabs of material from crystal structure data. Part of the development of Builder2 was to devise computer code to decompose standard Space Group symbols into the underlying symmetry matrices. The code for Builder2 is proprietary to Oxford Materials Ltd. and forms part of a commercial product. The environment of group IA and IIA elements in crystalline materials has not been the subject of any reported investigation. These elements, and organic ligands associated with them, play a significant role in biological systems. Around 16,000 atomic environments were extracted from the Cambridge Crystallographic Database to provide an up-to-date analysis of actual environments. The results are presented as histograms and tables, and suggestions are made for future extension of the analyses.

Natural organic matter (NOM) occurs ubiquitously in drinking water supplies and is problematic since it serves as a precursor to disinfection by-products (DBPs) formation. Stricter DBP regulations will drive utilities to consider advanced treatment processes for DBP control through NOM removal. Herein, the transformation of NOM in homogeneous (UVA/H2O2 and UVA/Fe/H2O2) and heterogeneous (UVA/TiO2) Advanced Oxidation Processes (AOPs) were studied. Organic matter from three different sources was investigated in this work, specifically a commercial humic acid, and two Australian surface water sources. The transformation of the organic matter as a result of oxidation was investigated through multiple analytical techniques, such as UV-Vis spectroscopy, DOC analysis, high performance size exclusion chromatography (HPSEC), resin fractionation, liquid chromatography with organic carbon detection (LC-OCD) and disinfection byproducts formation potential. The multi-analysis approach is required due to the complex and heterogeneous nature of NOM. Each analytical technique provides complementary information on different properties of NOM, leading to a comprehensive understanding on how AOPs transform the chemical and physical properties of NOM. Both homogeneous and heterogeneous AOPs were found to be effective for NOM removal. However, complete mineralisation was not achieved, even under prolonged irradiation. Large aromatic and hydrophobic organics were degraded into lower molecular weight hydrophilic compounds, which had weak UV absorbance at 254 nm. In the UVA/TiO2 treatment, multi-wavelength HPSEC analysis demonstrated the formation of low molecular weight compounds with strong absorbance at wavelength lower than 230 nm. These residual organic compounds, though recalcitrant, had a low reactivity to chlorine to form THMs, and were identified to be low molecular weight acids and neutral compounds from LC-OCD analysis. Finally, the current work reports the novel synthesis of magnetic photocatalyst for NOM oxidation from low cost precursors to solve the separation problem of nano-sized particles. Magnetite particles were coated with a layer of protective silica from sodium silicate precursor. Photoactive titanium dioxide was then deposited onto the silica coated particles using titanium tetrachloride precursor. The as-prepared magnetic photocatalyst exhibited excellent stability and durability. Although the photoactivity of the magnetic photocatalyst is lower than commercial TiO2 photocatalyst, it can be easily recovered by magnetic field.

Titanium dioxide (TiO2) thin films have a long history in silicon photovoltaics (PV) as antireflection (AR) coatings due to their excellent optical properties and low deposition cost. This work explores several novel areas where TiO2 thin films could be use to enhance silicon (Si) solar cell performance while reducing device fabrication costs. Amorphous, anatase and rutile TiO2 thin films are deposited using ultrasonic spraydeposition (USD) and chemical vapour deposition (CVD) systems, both designed and constructed by the author. Initial experiments confirmed that no degradation in the bulk minority carrier lifetime (????bulk) occurred during high-temperature processing, although the stability of the USD-deposited TiO2 films was dependent on the furnace ambient. A major disadvantage of TiO2 AR coatings is that they afford little surface passivation. In this work, a novel method of achieving excellent surface passivation on TiO2-coated silicon wafers is presented. This involved growing a 6 nm-thick SiO2 layer at the TiO2:Si interface by oxidising the wafer after TiO2 film deposition. The increase in surface passivation afforded by the interfacial SiO2 layer results in a decrease in the emitter dark saturation current density (J0e) by nearly two orders of magnitude to 4.7 ??? 7.7 ??~ 10???14 A/cm2. This demonstrates the compatibility of the TiO2/SiO2 stack with high-efficiency solar cells designs. By varying the film deposition and annealing conditions, TiO2 refractive indices in the range of 1.726 ??? 2.633 (at ???? = 600 nm) could be achieved. Subsequently, a double-layer antireflection (DLAR) coating was designed comprised of low and high TiO2 refractive index material. The best experimental weighted average reflectance (Rw) achieved was 6.5% on a planar silicon wafer in air. TiO2 DLAR coatings are ideally suited to multicrystalline silicon (mc-Si) wafers, which do not respond well to chemical texturing. Modelling performed for a glass and ethyl vinyl acetate (EVA) encapsulated buried-contact solar cell indicated that a TiO2 DLAR coating afforded a 7% increase in the short circuit current density, when compared to a standard, commercially-deposited TiO2 single-layer AR coating. Finally, it is demonstrated that chemical reactions with phosphorus prevent TiO2 from acting as a successful phosphorus diffusion barrier or dopant source. The applicability of TiO2 thin films to various silicon solar cell structures is discussed.

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Thesis (M.S.)--University of Nevada, Reno, 2006. / "August, 2006." Includes bibliographical references (leaves 69-71). Online version available on the World Wide Web.

Thesis (Ph.D.)--University of Delaware, 2007. / Principal faculty advisor: S. Ismat Shah, Dept. of Materials Science . Includes bibliographical references.

Thesis (M.S.)--Ohio University, June, 2003. / Title from PDF t.p. Includes bibliographical references (leaves 71-72).

Thesis (Ph. D.)--University of Nevada, Reno, 2008. / "August 2008." Includes bibliographical references (leaves 126-132). Online version available on the World Wide Web.