Objective Materials chemistry is generally focused on inorganic or organic systems, and their combination is an emerging area with many exploratory experimental studies. Self-assembling hybrid organic-inorganic networks offer immense potential for functionalising material properties for a wide scope of applications including solar cells, solid-state lighting, gas sensors and transparent conductors. The flexibility of combining two distinct material classes into a single system provides an almost infinite number of chemical and structural possibilities, but there is currently no systematic approach established for designing new compositions and configurations that match the criteria required for technological applications, e.g. high chemical stability and low electrical resistivity.Modern computational chemistry approaches enable the accurate prediction of the structural and electronic properties of materials at an atomistic scale. This project will apply state-of-the-art simulation techniques to: (i) Develop design principles for forming hybrid solids and tuning their physicochemical properties; (ii) Construct and characterise prototypal material systems tailored for technological applications.The project will develop fundamental design rules for hybrid systems: the effects of functional groups and network dimensionality will be assessed in relation to the pertinent material properties. The rules can then be applied to construct prototypes for optoelectronic applications, with the candidates being tested through an established experimental collaboration. These challenging goals will require a combination of bulk, surface and excited-state calculations, using both classical and electronic structure simulation techniques, which draw directly from my previous experiences, and will utilise the existing high-performance computing infrastructure in the UK. The principal outcome of the project will be to enhance our understanding of this new field of materials science. Fields of science engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringsensorsnatural sciencesphysical scienceselectromagnetism and electronicssemiconductivity Programme(s) FP7-IDEAS-ERC - Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Topic(s) ERC-SG-PE5 - ERC Starting Grant - Materials and Synthesis Call for proposal ERC-2011-StG_20101014 See other projects for this call Funding Scheme ERC-SG - ERC Starting Grant Host institution UNIVERSITY OF BATH EU contribution € 996 374,40 Address CLAVERTON DOWN BA2 7AY Bath United Kingdom See on map Region South West (England) Gloucestershire, Wiltshire and Bristol/Bath area Bath and North East Somerset, North Somerset and South Gloucestershire Activity type Higher or Secondary Education Establishments Administrative Contact Hazel Wallis (Ms.) Principal investigator Aron Walsh (Dr.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data Beneficiaries (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all UNIVERSITY OF BATH United Kingdom EU contribution € 996 374,40 Address CLAVERTON DOWN BA2 7AY Bath See on map Region South West (England) Gloucestershire, Wiltshire and Bristol/Bath area Bath and North East Somerset, North Somerset and South Gloucestershire Activity type Higher or Secondary Education Establishments Administrative Contact Hazel Wallis (Ms.) Principal investigator Aron Walsh (Dr.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data
