SMEAGOL: Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes

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This project is aimed at delivering new ab initio simulation capabilities for future nanoscale devices. The proposed research builds on a recently-announced quantum transport code 'SMEAGOL' (Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes). The development of an atomistic code able to treat devices and their contacts in a holistic manner is extremely timely. The semiconductor industry has already entered the nano-scale world, since transistors with critical dimensions below 100 nm are now in production. The ITRS Roadmap suggests that the 40 year-old Moore's law will continue hold for another ten years, with a 45 nm technology node coming on line in 2010 and a 22 nm node in 2016 with transistor densities around 1.2 billions/cm2. However by this time, channel lengths would be around 9 nm and the CMOS roadmap is expected to come to an end. These predictions are conservative for short term, since they take into account current industrial developments. On the other hand, for the longer term, i.e. after 2010, they become less and less reliable, since they depend on the ability to develop unknown manufacturing techniques with the required accuracy. During 2006, Lambert led two Forward Looks in Nanoelectronics, on behalf of the European Science Foundation and the EU Future and Emerging Technologies (FET) Unit. His report is available on the FET web site ftp://ftp.cordis.europa.eu/pub/ist/docs/fet/strat-2.pdf and now forms part of the FP7 FET Open Call Nano-scale ICT devices and systems (a FET1 Proactive Initiative) http://cordis.europa.eu/ist/fet/ie-jan07.htm . This report lays out a strategic vision for the future of European research in Nanoelectronics and Nanotechnology on a 10-15 year timescale. It also highlights the need for radically-new atomistic simulation tools, which not only describe electronic properties of nanoscale devices, but also have the potential to integrate with higher-level, system-design methodologies. These ab initio simulation tools should be capable of describing transport through candidate devices such as carbon nanotubes, single molecules, atomic wires, quantum dots, quantum wires and 2DEGs. They should also be capable of describing candidate information carriers, such as charge, spin, photons, phonons, atoms, molecules, mechanical state, material phase and quantum phase. Ideally they should also be capable of generating libraries of models and abstractions to represent the nano building blocks, which feed into higher-level system-design tools. The increased capability generated by the proposal outlined below will allow SMEAGOL to satisfy almost all of these requirements.