Understanding doping processes and the resulting structures is essential for
the future of the key UK industrial sector of semiconductor device and circuit
design as those technologies move to the nanoscale, while also being important
to the long-term understanding of photovoltaics. It therefore contributes a key
long-term component to the Physical Sciences programme areas in Condensed
Matter, Theoretical Chemistry, Materials for Energy and Functional Inorganics.
Through its importance for new nanoscale device design it underpins the EPSRC
Challenge Themes of Manufacturing the Future, Energy and Digital Economy.
This research will also be important to a number of areas within the EPSRC
Physical Sciences Theme: condensed matter: electronic structure; the Grand
Challenge “Nanoscale design of functional materials”; and potentially non-CMOS
technology (through the use of nanowires for novel FET design).
The UK has a strong community in computational science, and in particular played a leading role in the ’plane-wave revolution’ which lead to the widespread adoption of plane-wave DFT as a materials science tool, notably through the development of the CASTEP code. This project will harness that expertise in electronic structure for the long-term benefit of other scientific and technological sectors. Our expertise in and application of linear scaling DFT, which has a wide applicability to materials modelling in areas such as semiconductors, two-dimensional materials and biochemistry, will enhance the UK’s knowledge base. The continuing excellence of the community is reflected in the fact that two of the six currently available O(N) codes (CONQUEST and ONETEP) are developed in the UK. This project will harness that expertise in electronic structure for the long-term benefit of other scientific and technological sectors, while producing a freely-available computational tool that can be applied and extended by others