Thesiss

New thin-film solar cell materials and a greater understanding of their properties are needed to meet the urgent demand for sustainable, lower-cost and scalable photovoltaics. Computational techniques have been used to investigate Cu2ZnSnS4, CuSbS2 and CuBiS2 , which are potenti…

The aim of this thesis is to provide insight into the structures and properties of the uranium oxides. As UO2 is easily oxidised during the nuclear fuel cycle it is important to have a detailed understanding of the structures and properties of the oxidation products. Experimenta…

The main theme of this dissertation concerns the study of the properties of zeolites and modified zeolites with respect to reactivity and catalysis by way of MAS NMR and theoretical modeling with Density Functional Theory (DFT). The combined use of MAS NMR and DFT to study zeoli…

The continual downscaling of the thickness of the SiO 2 layer in the complementary metal oxide semiconductor (CMOS) transistors has been one of the main driving forces behind the growth of the semiconductor industry for past 20-30 years. The gate dielectric works as a capacitor …

Relativistic effects are extremely important for heavy atoms and heavy atom containing molecules. Therefore, a relativistic treatment is needed when calculating molecular properties of these species. The fully- relativistic Dirac treatment involves electronic and positronic wave…

The chemistry of actinides in solution is a very important aspect of the nuclear fuel cycle, especially as the energy needs of the world continue to increase. However, the radio-active nature of the actinides makes experimentation very difficult and dedicated expensive instrumen…