Investigation of numerical atomic orbitals for first-principles calculations of the electronic and transport properties of silicon nanowire structures

This thesis is focused on the application of numerical atomic basis sets in studies of the structural, electronic and transport properties of silicon nanowire structures from first-principles within the framework of Density Functional Theory. First we critically examine the applied methodology and then offer predictions regarding the transport properties and realisation of silicon nanowire devices. The performance of numerical atomic orbitals is benchmarked against calculations performed with plane waves basis sets. After establishing the convergence of total energy and electronic structure calculations with increasing basis size we have shown that their quality greatly improves with the optimisation of the contraction for a fixed basis size. The double zeta polarised basis offers a reasonable approximation to study structural and electronic properties and transferability exists between various nanowire structures. This is most important to reduce the computational cost. The impact of basis sets on transport properties in silicon nanowires with oxygen and dopant impurities have also been studied. It is found that whilst transmission features quantitatively converge with increasing contraction there is a weaker dependence on basis set for the mean free path; the double zeta polarised basis offers a good compromise whereas the single zeta basis set yields qualitatively reasonable results. Studying the transport properties of nanowire-based transistor setups with p+-n-p+ and p+-i-p+ doping profiles it is shown that charge self-consistency affects the I-V characteristics more significantly than the basis set choice. It is predicted that such ultrascaled (3 nm length) transistors would show degraded performance due to relatively high source-drain tunnelling currents. Finally, it is shown the hole mobility of Si nanowires nominally doped with boron decreases monotonically with decreasing width at fixed doping density and increasing dopant concentration. Significant mobility variations are identified which can explain experimental observations.

Guiding stakeholders to participate in Marine Strategy Framework implementation

Large marine areas and regional seas present a challenge in terms of management. They are often bordered by numerous maritime jurisdictions; with multi-use and multi-sector environments; involving varying governance arrangements; and generation of sufficient levels of data to best inform decision-makers. Marine management at the regional scale involves a range of mechanisms and approaches to ensure all relevant stakeholders have an opportunity to engage in the process; and these approaches can differ in their legal and regulatory conditions. At present, no such comparable structures exist at the transnational level for the ecosystem-based management of the Celtic Sea. Against this backdrop, a participative process, involving representatives from differing sectors of activity in the Celtic Sea spanning four Member States, was established for the purpose of identifying realistic and meaningful management principles in line with the goals of the Marine Strategy Framework Directive.