Hybrid density functional theory description of N- and C-doping of NiO

The large intrinsic bandgap of NiO hinders its potential application as a photocatalyst under visible-light irradiation. In this study, we have performed first-principles screened exchange hybrid density functional theory with the HSE06 functional calculations of N- and C-doped NiO to investigate the effect of doping on the electronic structure of NiO. C-doping at an oxygen site induces gap states due to the dopant, the positions of which suggest that the top of the valence band is made up primarily of C 2p-derived states with some Ni 3d contributions, and the lowest-energy empty state is in the middle of the gap. This leads to an effective bandgap of 1.7 eV, which is of potential interest for photocatalytic applications. N-doping induces comparatively little dopant-Ni 3d interactions, but results in similar positions of dopant-induced states, i.e., the top of the valence band is made up of dopant 2p states and the lowest unoccupied state is the empty gap state derived from the dopant, leading to bandgap narrowing. With the hybrid density functional theory (DFT) results available, we discuss issues with the DFT corrected for on-site Coulomb description of these systems.

Vibration based health monitoring of civil infrastructure using energy harvesting techniques

The use of structural health monitoring of civil structures is ever expanding and by assessing the dynamical condition of structures, informed maintenance management can be conducted at both individual and network levels. With the continued growth of information age technology, the potential arises for smart monitoring systems to be integrated with civil infrastructure to provide efficient information on the condition of a structure. The focus of this thesis is the integration of smart technology with civil infrastructure for the purposes of structural health monitoring. The technology considered in this regard are devices based on energy harvesting materials. While there has been considerable focus on the development and optimisation of such devices using steady state loading conditions, their applications for civil infrastructure are less known. Although research is still in initial stages, studies into the uses associated with such applications are very promising. Through the use of the dynamical response of structures to a variety of loading conditions, the energy harvesting outputs from such devices is established and the potential power output determined. Through a power variance output approach, damage detection of deteriorating structures using the energy harvesting devices is investigated. Further applications of the integration of energy harvesting devices with civil infrastructure investigated by this research includes the use of the power output as a indicator for control. Four approaches are undertaken to determine the potential applications arising from integrating smart technology with civil infrastructure, namely • Theoretical analysis to determine the applications of energy harvesting devices for vibration based health monitoring of civil infrastructure. • Laboratory experimentation to verify the performance of different energy harvesting configurations for civil infrastructure applications. • Scaled model testing as a method to experimentally validate the integration of the energy harvesting devices with civil infrastructure. • Full scale deployment of energy harvesting device with a bridge structure. These four approaches validate the application of energy harvesting technology with civil infrastructure from a theoretical, experimental and practical perspective.