Semiconductor photocatalysis (SPC) is a rapidly expanding subject that, combined with nanotechnology, has led to some striking new products on the market, such as self-cleaning glass (e.g. Activ from Pilkington Glass), tiles, fabrics, paint and concrete. In it light is used to excite an semiconductor material which is then able to carry out a wide range of reactions including: the mineralisation of organics, destruction of bacteria, viruses and moulds, clearing the 'fog' associated with misted windows, generation of fuels (such as hydrogen via water splitting) and driving novel organic reactions. The UK has many leading experts (academic and industrial) in this area, working in a wide range of different areas (e.g. new material synthesis, photoreactor design, radical-based sterilisation and mineralisation and ceramic film coating). With the ever-rising, global interest in SPC and its commercialisation it is important that the UK maintains its world-leading status via a more coherent effort. This Network will bring together the many, diverse, internationally-recognised experts to form an active, focussed community, to share information and collaborate on a range of innovative, multidiscipline projects, ranging from: solar hydrogen production to photosterilising surfaces. The Network will facilitate the exchange of information and expertise through meetings, visits and the training of research workers and postgraduate students. A dedicated Network website, designed to be of use to both experts and non-experts, will provide details of: membership and useful contacts, events, relevant useful links (e.g. with other Network sites, background literature), programmes of work, key background and promotional literature and a library archive of all presentations. The activities of the Network and its members will be promoted not only through website, but at conferences - in particular a dedicated international, UK-based conference - and via publications in journals and magazines. These activities, events and features will result in: a greater understanding and appreciation of the field of semiconductor photochemistry, significant synergistic collaborations between research groups and industry, enhanced academic support for the significant, photocatalyst-based UK-based industries and new and improved semiconductor photochemistry based, marketable devices/systems. The Network will allow the UK to maintain and advance its lead in both cutting-edge research and products, in this highly-competitive, rapidly growing field.

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

Concerns about climate change and the extinction of fossil fuels have brought much recent attention to alternative ways of producing energy, but also to strategies to reduce energy consumption. It is estimated that the built environment consumes 30-40% of the primary energy in the world, most of which goes to cooling, heating and lighting. Recent research has demonstrated that it is possible to significantly reduce the energy utilisation in buildings by employing "smart" windows, which are capable of adapting to external weather conditions in a way that minimises the need for heating or air conditioning. A very promising technology to achieve this goal is based on coating glass windows with a very thin film of modified vanadium oxide (VO2). This oxide, which does not conduct electricity at room temperature, is known to become a metallic conductor at temperatures above 68 degrees Celsius. This transition can be tuned to take place at room temperature by introducing some impurity atoms (e.g. tungsten), and it is accompanied by a significant change in the optical properties of the material. Thus, in hot weather, the coating film is metallic and reflects most of the infrared radiation from the Sun, keeping the interior cool, but still allows most visible light to pass. During cooler weather the window coating transforms back to the low-temperature phase, which allows more of the infrared radiation to pass, decreasing the need for internal heating. In this way, large amounts of energy can be saved. I propose here to employ advanced computer simulation techniques to investigate a group of phenomena associated with the design and functioning of VO2-based window coatings. I will first focus on the fundamental and not-yet-resolved design problem for this technology: how to dope the VO2 films in a way that not only the transition temperature is shifted to the required value, but also the colour of the films and the optical properties of the film are acceptable for commercial use. Other important associated phenomena will also be investigated. For example, recent experiments have shown that the introduction of gold nanoparticles allows the modification of the colour of the films, which is important for aesthetic reasons, as tungsten-doped VO2 exhibits a rather unpleasant brown/yellow shade. It has even been suggested that doping with gold nanoparticles can decrease the switching temperature of the film, possibly due to electron transfer to the oxide. I aim to provide a microscopic description of these phenomena. Finally, I also want to understand how the films adhere to the window glass. The adherence of current films is not perfect, which can limit their durability or range of applications. So I want to gain insight into the microscopic factors controlling adhesion, with the hope that this knowledge will lead to more robust and versatile coating technologies. Although modern advances in computer power and theoretical algorithms have made possible the investigation of realistic models of many materials, VO2 belongs to a class of compounds which are particularly challenging for computational modelling. In these materials, which mainly include transition metal and rare earth compounds, the interactions between electrons are so strong that the typical independent-electron approximations employed in solid state calculations do not work well. However, in the last few years powerful and efficient new methods have been developed and implemented in mainstream computer codes, allowing for the first time a realistic modelling of these strongly correlated solids. Using these tools, I will be able to offer a microscopic description of the exciting range of phenomena at the basis of the smart windows coating technology.

Concerns about climate change and the extinction of fossil fuels have brought much recent attention to alternative ways of producing energy, but also to strategies to reduce energy consumption. It is estimated that the built environment consumes 30-40% of the primary energy in the world, most of which goes to cooling, heating and lighting. Recent research has demonstrated that it is possible to significantly reduce the energy utilisation in buildings by employing "smart" windows, which are capable of adapting to external weather conditions in a way that minimises the need for heating or air conditioning. A very promising technology to achieve this goal is based on coating glass windows with a very thin film of modified vanadium oxide (VO2). This oxide, which does not conduct electricity at room temperature, is known to become a metallic conductor at temperatures above 68 degrees Celsius. This transition can be tuned to take place at room temperature by introducing some impurity atoms (e.g. tungsten), and it is accompanied by a significant change in the optical properties of the material. Thus, in hot weather, the coating film is metallic and reflects most of the infrared radiation from the Sun, keeping the interior cool, but still allows most visible light to pass. During cooler weather the window coating transforms back to the low-temperature phase, which allows more of the infrared radiation to pass, decreasing the need for internal heating. In this way, large amounts of energy can be saved. I propose here to employ advanced computer simulation techniques to investigate a group of phenomena associated with the design and functioning of VO2-based window coatings. I will first focus on the fundamental and not-yet-resolved design problem for this technology: how to dope the VO2 films in a way that not only the transition temperature is shifted to the required value, but also the colour of the films and the optical properties of the film are acceptable for commercial use. Other important associated phenomena will also be investigated. For example, recent experiments have shown that the introduction of gold nanoparticles allows the modification of the colour of the films, which is important for aesthetic reasons, as tungsten-doped VO2 exhibits a rather unpleasant brown/yellow shade. It has even been suggested that doping with gold nanoparticles can decrease the switching temperature of the film, possibly due to electron transfer to the oxide. I aim to provide a microscopic description of these phenomena. Finally, I also want to understand how the films adhere to the window glass. The adherence of current films is not perfect, which can limit their durability or range of applications. So I want to gain insight into the microscopic factors controlling adhesion, with the hope that this knowledge will lead to more robust and versatile coating technologies. Although modern advances in computer power and theoretical algorithms have made possible the investigation of realistic models of many materials, VO2 belongs to a class of compounds which are particularly challenging for computational modelling. In these materials, which mainly include transition metal and rare earth compounds, the interactions between electrons are so strong that the typical independent-electron approximations employed in solid state calculations do not work well. However, in the last few years powerful and efficient new methods have been developed and implemented in mainstream computer codes, allowing for the first time a realistic modelling of these strongly correlated solids. Using these tools, I will be able to offer a microscopic description of the exciting range of phenomena at the basis of the smart windows coating technology.

The goal of this study is to develop new highly volatile CVD precursors to deposit gallium oxide and indium oxide films free from contamination (e.g. C, F) and for a detailed investigation of the gas sensing and TCO (thermally conductive oxide) properties of the resulting films. Gallium oxide (Ga2O3) is considered to be one of the most ideal materials for application as thin-film gas sensors at high temperature. It is thermally stable and an electrical insulator at room temperature but semiconducting above 400 oC. At temperatures above 900 oC the electric conductivity changes depend on the concentration of oxygen, hence the oxygen concentration can be detected. Oxygen gas sensors have practical use in monitoring and controlling oxygen concentrations in exhaust gases of automobiles, as well as waste gases and chemical processes. Above 400 oC Ga2O3 thin-film operates as a surface-control-type sensor to reducing gases, e.g. CO and EtOH. Therefore, it is possible to switch the function of the sensor with temperature. Indium oxide films are both transparent to visible light and conductive (TCO). Dopants (e.g. Sn) can be used to increase the conductivity of the films and to make them more suitable for applications such as in solid-state optoelectronic devices. Group 13 hydrido species possess several notable characteristics that result in them being attractive as precursors to solid-state materials. Firstly, the lack of metal-carbon bonds has the potential to reduce the amount of carbon impurities in the final material and processing temperatures can potentially be reduced due to the thermally frail metal-hydride bonds. Secondly, group 13 hydrides are attractive as precursors as they are considerably more volatile than alkyl derivatives. Thus, a range of novel volatile hydrido-gallium and indium alkoxide complexes as well as heteroleptic alkoxides will be developed. The deposition of Ga2O3 and In2O3 thin-films from the novel precursors synthesised in this programme via low pressure chemical vapour deposition (LP)CVD and aerosol assisted (AA)CVD will be investigated and the gas sensor properties of the films will be assessed. By utilising a wide range of precursors and deposition techniques we will be able to produce different microstructures and develop a correlation landscape between microstructure and gas sensing response. Indium gallium oxide (GaxInyO3) is an exceptional material for TCO applications with absolute transparency that exceed all other oxides / coupled with extremely high charge mobility. Thin-films of GaxInyO3 will be grown using combinatorial atmospheric pressure (AP)CVD and mixed nanoparticulate Ga2O3 inside host In2O3 by AACVD/APCVD from the novel precursors. We have the ability to lay down thin films using a new combinatorial APCVD reactor to make films of graded composition. This new reactor enables upto 400 different compositions to be made on a single plate in one CVD experiment. This is important as it will enable us to rapidly screen composition space in the gallium-indium oxide system and make idealised and optimised compositions for gas sensing and TCO applications. The ability to optimise composition and hence performance in a single CVD experiment would demonstrate the power of the combinatorial technique. Further we have a new reactor design for making indium oxide with embedded nanoparticles- such as gallium oxide. In this system the aerosol flow enters the deposition chamber below the APCVD gas flow, this has the benefit of allowing composite films to be made in which nanoparticles either present or generated in the aerosol droplet are embedded in the APCVD host film. This combined approach will enable us to investigate different nanoparticle densities, sizes and forms and how these effect the gas sensing properties.