Since the research groups together involves relatively many researchers, we define and form a project with two connected work packages:
WP1 Explore various high-absorbing Cu-based chalcogenides in order to search for alternative environmentally friendly compounds, with potentially advantageous materials properties.
WP2 Explore the properties of organic/inorganic hybrid systems and understand the potential of hybrid materials in solar cell application.
The first principles studies of such materials require the calculations for systems containing more than 100 atoms as well as the modelling of complex structures (defect complexes, amorphous solids, etc.).
Moreover, since traditional density functional theory (DFT) calculations cannot describe band structures of the materials accurately, we will use hybrid functional and GW calculations.
In this project, the combinations of different first principles methods as well as our coding and method development experience will allow us to perform a detailed study of emerging solar cell materials.
Financing
Funded by Partnership for Advanced Computing in Europe (PRACE)
proj no. 2016143258, 2016-2017.
HPC allocation for 4 European partners, 16 million core-hours on MareNostrum (BSC, Spain)