Our work in this area aims:
- to understand the functioning of materials that are key to IBM core and explorative technologies,
- to design novel compounds with improved and/or higher functionalities and
- to provide support and guidance to experiments.
In order to do this, we are developing end-to-end simulation frameworks based on novel scalable HPC algorithms. The group has a strong track record in the development of classical reactive force fields, quantum chemistry methods, ab initio molecular dynamics, combined quantum mechanics/molecular mechanics (QM/MM) and classical molecular dynamics.
Examples of recently investigated systems are
- carbon nanotubes,
- silicon and III/V nanowires,
- hydrogenated amorphous silicon for photovoltaics,
- PDMS amorphous and crystalline phases,
- gate dielectrics for CMOS,
- organic electronics: conducting polymers, OLEDs etc.,
- nanostructured materials,
- self-assembled monolayers on metal substrates,
- surface chemistry of oxides,
- amorphous semiconductors,
- metal-cluster based quantum dots.
Below we provide a more exhaustive explanation of some of the ongoing research activities related to materials science at the IBM Research - Zurich Laboratory.