What is MASI? We believe that there is a strong link between the looming environmental crisis and the way we use chemical elements. In MASI, a multidisciplinary team of scientists from four UK universities (Nottingham, Cardiff, Cambridge, Birmingham), with 12 industrial and academic partners, is set to revolutionise the ways we use metals in a broad range of technologies, and to break our dependence on critically endangered elements. Simultaneously, MASI will make advances in: the reduction of carbon dioxide (CO2) emissions and its valorisation into useful chemicals; the production of 'green' ammonia (NH3) as an alternative zero-emission fuel and a new vector for hydrogen storage; and the provision of more sustainable fuel cells and electrolyser technologies. At the core of MASI is the fundamental science of metal nanoclusters (MNC), which goes beyond the traditional realm of nanoparticles towards the nanometre and sub-nanometre domain including single metal atoms (SMA). The overall goal of the MASI project is two-fold: (i) to provide a solution for a sustainable use of scarce metals of technological importance (e.g. Pt, Au, Pd), by maximising utilisation of every atom; and (ii) to unlock new properties that emerge in metals only at the atomic scale, allowing for the substitution of critical metals with abundant ones (e.g. Pt with Ni), and provide a platform for the next generation of materials for energy, catalysis and electronics applications. How does it work? We have recently developed the theoretical framework and instrumentation necessary to break bulk metals directly to metal atoms or nanoclusters, with their size, shape and composition precisely controlled. The atomic-scale control of nanocluster fabrication will open the door for programming their chemistry. For example, the electronic, catalytic or electrochemical properties of abundant metals, such as Ni and Co, may imitate endangered metals (Pt or Ru) at the nm and sub-nm scale, or by carefully controlled dispersion of the endangered elements with abundant ones in an alloy nanocluster. Our method allows direct deposition of metal atoms or nanoclusters onto solids (e.g. glass, polymer film, paper etc.), powders (e.g. silica, alumina, carbon etc.) and non-volatile liquids (e.g. oils, ionic liquids) in vacuum with no chemicals, solvents or surfactants and an accurately controlled metal loading. The directness of the MASI approach avoids generating chemical waste and enables a high 'atom economy', surpassing any wet chemistry methods. Moreover, surfaces of our metal nanoclusters are clean and highly active; additionally, being stabilised by interactions with the support material, they can be readily applied wherever electronic, optical or catalytic properties of metals are required. What is unique about these materials and our technology? MASI will offer greener, more sustainable methods of fabrication of metal nanoclusters, without solvents or chemicals, with the maximised active surface area ensuring efficient use of each metal atom. 'Naked', highly active metal surfaces are ready for reactions with molecules, activated by heat, light or electric potential, while tuneable interactions with support materials provide durability and reusability of metals in reactions. In particular, MASI materials will be suitable for the activation of hard-to-crack molecules (e.g. N2, H2 and CO2) in reactions that constitute the backbone of the chemical industry, such as the Haber-Bosch process. Similarly, highly dispersed metals and their intimate contact with the support material, will lead to high capacity for energy storage/conversion required in energy materials and fuel cells technologies. Importantly, MASI nanocluster fabrication technology is fully scalable to kilograms and tons of material, making it ideal for uptake in industrial schemes, potentially leading to a green industrial revolution.

Contacts, made up of metal-semiconductor interfaces, are integral parts any semiconductor device. Compatibility of the metal and semiconductor components, homogeneity of structural and electrical characteristics of their interfaces, and robustness and durability of the contacts are crucial for the device proper functionality.Optimal operation of the contacts is a key to realisation of novel devices and development of new device concepts, including high mobility semiconductors based CMOS, tunnelling and spin-based transistors, tunnelling diodes, gas and infrared carbon-nanotube detectors, etc. Two major current trends in the semiconductor industry - miniaturisation of the devices and shift to new materials - pose the challenges for the contact technology: (i) robustness and stability of operation in ever smaller devices and (ii) compatibility of metal and semiconductor components. For example, the resistance of present day contacts is strongly affected by fluctuations in the currently being developed sub-22 nm technology. This problem is getting worse for smaller devices. On the other hand, introduction of new materials for high-mobility channels, e.g., Ge and III-Vs, necessitates the search for compatible metals and brings new challenges related to the contact fabrication. Therefore, understanding the dependence of the nanoscale metal-semiconductor interface properties on the atomic structure of this interface, chemical composition disorder, and defects is a key to formulating and exploiting new device concepts. In particular, this understanding is imperative for the developing of optimal contact fabrication procedures for nano-scale semiconductor devices.Primary aims of the proposed research are i) enabling and carrying out multiscale modelling of the optimal chemical compositions and structures of metal-semiconductor interfaces such that the Schottky barrier is minimal;ii) analysis of the role of interface defects, strain, and disorder on the carrier transport in CMOS devices.We will first develop a methodology which bridges ab initio simulations of atomic-scale structures and electronic properties of interfaces at 1-3 nm scale and simulation of device current-voltage characteristics at the scale of 5-50 nm. The results of the ab initio calculations will be transferred into 3D Monte Carlo (MC) transport simulations, which will allow us to make a realistic representation of the metal-semiconductor interface and develop a physical model of source/drain contacts. This model, in turn, will be incorporated into a 2D MC device simulator to predict the device performance and thus allow one for the straightforward comparison with experimental data obtained directly from the operating devices. Such methodology will allow us: i) to consider explicitly effects of point defects (<0.5 nm scale), composition disorder (~1 nm scale), and metal granularity (~1-2 nm scale) on the electronic properties of selected metal-semiconductor interfaces, ii) to incorporate these effects into 3D MC transport simulations through the metal-semiconductor interfaces,iii) to develop realistic models for source/drain contacts, carry out 2D MC device simulations, and to optimise device performance with respect to the properties of the contacts.The methodology will be first tested on the case of Ti metal contact with an archetypal III-V semiconductor GaAs and the results will be validated using experimental data provided by our project partners. Then other systems of increasing complexity will be investigated: interfaces of Ti metal with unary Si and Ge, doped GaAs, and ternary InGaAs semiconductors and, finally, interfaces of TiN metal alloy with InGaAs. Our theoretical predictions will be validated by and compared to experimental results at each scale: Transmission Electron Microscopy (TEM) data for the interface structures, resistance measurements for the transport through the interface, I-V characteristics for the device simulations.

Contacts, made up of metal-semiconductor interfaces, are integral parts any semiconductor device. Compatibility of the metal and semiconductor components, homogeneity of structural and electrical characteristics of their interfaces, and robustness and durability of the contacts are crucial for the device proper functionality.Optimal operation of the contacts is a key to realisation of novel devices and development of new device concepts, including high mobility semiconductors based CMOS, tunnelling and spin-based transistors, tunnelling diodes, gas and infrared carbon-nanotube detectors, etc. Two major current trends in the semiconductor industry - miniaturisation of the devices and shift to new materials - pose the challenges for the contact technology: (i) robustness and stability of operation in ever smaller devices and (ii) compatibility of metal and semiconductor components. For example, the resistance of present day contacts is strongly affected by fluctuations in the currently being developed sub-22 nm technology. This problem is getting worse for smaller devices. On the other hand, introduction of new materials for high-mobility channels, e.g., Ge and III-Vs, necessitates the search for compatible metals and brings new challenges related to the contact fabrication. Therefore, understanding the dependence of the nanoscale metal-semiconductor interface properties on the atomic structure of this interface, chemical composition disorder, and defects is a key to formulating and exploiting new device concepts. In particular, this understanding is imperative for the developing of optimal contact fabrication procedures for nano-scale semiconductor devices.Primary aims of the proposed research are i) enabling and carrying out multiscale modelling of the optimal chemical compositions and structures of metal-semiconductor interfaces such that the Schottky barrier is minimal;ii) analysis of the role of interface defects, strain, and disorder on the carrier transport in CMOS devices.We will first develop a methodology which bridges ab initio simulations of atomic-scale structures and electronic properties of interfaces at 1-3 nm scale and simulation of device current-voltage characteristics at the scale of 5-50 nm. The results of the ab initio calculations will be transferred into 3D Monte Carlo (MC) transport simulations, which will allow us to make a realistic representation of the metal-semiconductor interface and develop a physical model of source/drain contacts. This model, in turn, will be incorporated into a 2D MC device simulator to predict the device performance and thus allow one for the straightforward comparison with experimental data obtained directly from the operating devices. Such methodology will allow us: i) to consider explicitly effects of point defects (<0.5 nm scale), composition disorder (~1 nm scale), and metal granularity (~1-2 nm scale) on the electronic properties of selected metal-semiconductor interfaces, ii) to incorporate these effects into 3D MC transport simulations through the metal-semiconductor interfaces,iii) to develop realistic models for source/drain contacts, carry out 2D MC device simulations, and to optimise device performance with respect to the properties of the contacts.The methodology will be first tested on the case of Ti metal contact with an archetypal III-V semiconductor GaAs and the results will be validated using experimental data provided by our project partners. Then other systems of increasing complexity will be investigated: interfaces of Ti metal with unary Si and Ge, doped GaAs, and ternary InGaAs semiconductors and, finally, interfaces of TiN metal alloy with InGaAs. Our theoretical predictions will be validated by and compared to experimental results at each scale: Transmission Electron Microscopy (TEM) data for the interface structures, resistance measurements for the transport through the interface, I-V characteristics for the device simulations.

The progressive miniaturization of materials and devices in the 21st century has enabled important discoveries and access to a wide range of phenomena of fundamental and applied interest. But future progress and innovative solutions to global challenges require a shift towards transformative material systems and integration technologies. Here we propose to establish at the University of Nottingham a facility (EPI2SEM) for the EPItaxial growth and in-situ analysis of a new generation of 2-dimensional SEMiconductors based on metal chalcogenides. Their unique electronic properties (tuneable band structure, IR-VIS-UV broad optical absorption, electron correlations, high electron mobility, etc.) and versatility for a wide range of applications (digital flexible electronics, optoelectronics, quantum technologies, energy, etc.) have attracted a surge of interest worldwide. However, for these new materials to meet academia and industry needs, several challenges must be addressed, including their controlled scalable growth, investigation by advanced techniques, and integration in complex device architectures. EPI2SEM will provide the UK community with a unique capability for the development of semiconductors grown with atomic layer precision in a clean ultra high vacuum system with fully-characterised electronic, chemical and morphological properties for advances across several research disciplines. EPI2SEM will enable the transformative miniaturization and functionalization of semiconductors for advances in condensed matter (quantum materials), manufacturing (new processes and designs), quantum technologies (security, sensing, communication), nanotechnologies (low-energy consumption, diversification, integration), surface physics (sensing, catalysis, energy conversion). Progress in these areas is key to the health of several research disciplines (engineering, medicine, chemistry, biology, etc.) contributing towards prosperity outcomes. The future competitiveness of the UK economy relies on innovation in science; ability to respond timely to global changes/challenges through innovation in infrastructure; the availability of highly-skilled and trained scientists and technologists; and flexibility to exploit novel technologies and materials to deliver better quality of life. This proposal has the potential to deliver innovation across these areas, addressing several challenges facing society. In particular, EPI2SEM will contribute to address the EPSRC priority of "21st Century Materials". In 2013, David Willetts announced the Eight Great Technologies that will propel the UK to future growth. This includes "Advanced Materials and Nanotechnology" that led to the establishment of the Henry Royce Institute (NGI) and the National Graphene Institute (NGI). One of the research pillars of the HRI/NGI is "2D Materials", but methods for their manufacturing need to be developed. The new equipment will set out the key steps needed to reach a long-term vision and benefit strategically important research areas, as set out in the 2018 government industrial strategy White paper.