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.

Burst-mode electronic dispersion compensation in long reach PONs

Long reach passive optical networks (LR-PONs), which integrate fibre-to-the-home with metro networks, have been the subject of intensive research in recent years and are considered one of the most promising candidates for the next generation of optical access networks. Such systems ideally have reaches greater than 100km and bit rates of at least 10Gb/s per wavelength in the downstream and upstream directions. Due to the limited equipment sharing that is possible in access networks, the laser transmitters in the terminal units, which are usually the most expensive components, must be as cheap as possible. However, the requirement for low cost is generally incompatible with the need for a transmitter chirp characteristic that is optimised for such long reaches at 10Gb/s, and hence dispersion compensation is required. In this thesis electronic dispersion compensation (EDC) techniques are employed to increase the chromatic dispersion tolerance and to enhance the system performance at the expense of moderate additional implementation complexity. In order to use such EDC in LR-PON architectures, a number of challenges associated with the burst-mode nature of the upstream link need to be overcome. In particular, the EDC must be made adaptive from one burst to the next (burst-mode EDC, or BM-EDC) in time scales on the order of tens to hundreds of nanoseconds. Burst-mode operation of EDC has received little attention to date. The main objective of this thesis is to demonstrate the feasibility of such a concept and to identify the key BM-EDC design parameters required for applications in a 10Gb/s burst-mode link. This is achieved through a combination of simulations and transmission experiments utilising off-line data processing. The research shows that burst-to-burst adaptation can in principle be implemented efficiently, opening the possibility of low overhead, adaptive EDC-enabled burst-mode systems.

Engineering interfacial silicon dioxide for improved metal-insulator-semiconductor silicon photoanode water splitting performance

Silicon photoanodes protected by atomic layer deposited (ALD) TiO2 show promise as components of water splitting devices that may enable the large-scale production of solar fuels and chemicals. Minimizing the resistance of the oxide corrosion protection layer is essential for fabricating efficient devices with good fill factor. Recent literature reports have shown that the interfacial SiO2 layer, interposed between the protective ALD-TiO2 and the Si anode, acts as a tunnel oxide that limits hole conduction from the photoabsorbing substrate to the surface oxygen evolution catalyst. Herein, we report a significant reduction of bilayer resistance, achieved by forming stable, ultrathin (<1.3 nm) SiO2 layers, allowing fabrication of water splitting photoanodes with hole conductances near the maximum achievable with the given catalyst and Si substrate. Three methods for controlling the SiO2 interlayer thickness on the Si(100) surface for ALD-TiO2 protected anodes were employed: (1) TiO2 deposition directly on an HF-etched Si(100) surface, (2) TiO2 deposition after SiO2 atomic layer deposition on an HF-etched Si(100) surface, and (3) oxygen scavenging, post-TiO2 deposition to decompose the SiO2 layer using a Ti overlayer. Each of these methods provides a progressively superior means of reliably thinning the interfacial SiO2 layer, enabling the fabrication of efficient and stable water oxidation silicon anodes.