SPP2244
The objective of the present project is to investigate excited states in van der Waals heterostructures, including Moiré trapping effects in the presence of strain and electric fields. The calculated excited states include excitons, trions, biexcitons, and higher-charged excitons. The underlying theory is atomistic and involves calculations of up to 3,000 atoms on the *ab initio* DFT level and up to 50,000 atoms on the semi-empirical (AEP) level (AEPs were developed during the first funding period). Structural relaxation, including reconstructions, is carried out with our classical force field (developed during the first funding period). The single-particle results are subsequently used in our CI method to ultimately obtain the mentioned many-particle excitations (excitons, trions, and biexcitons). A significant portion of the work will be conducted in collaboration with focus program groups listed in a specific work package.
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