2D materials can be dramatically different from those of their 3D parents, thus unveiling novel physical phenomena and creating new technological potentialities.
The understanding and control of the electronic properties of 2D systems embedded in their chemical environment, is crucial towards the development of innovative electronic devices.
Here, the project aims at a characterisation of the electronic and spectroscopic properties of new 2D materials for which the accuracy of the theoretical framework is particularly relevant:
- 2D excitonic insulator materials, and
- graphene-based materials combined with metals.
To this purpose the study will use many-body perturbation theory methods, such as GW and Bethe-Salpeter Equation, as implemented in the Yambo code, operated by the AIIDA platform, flagship codes of the EU MaX “Materials Science at the Exascale” Centre of Excellence, successfully ported to GPUs and extensively benchmarked in Tier-0 machines.
The project's team expects, by combining our capabilities as code developers, with our long experience in the study of 2D materials, and capitalising our longstanding collaborations with experimental groups, to provide useful insights for the design of devices using graphene and of novel phases of matter in 2D systems.