Interfaces of perovskite methylammonium lead iodide with cuprous oxide in perovskite solar cells

Key input and output files of quantum mechanical calculations of electronic states of interfaces of Cu2O with CH3NH3PbI3. Coordinate files are supplied for different interface models, as well as input and output files for the VASP package. These data support the article Atomic scale model and electronic structure of Cu2O/CH3NH3PbI3 interfaces in perovskite solar cells, ACS Appl. Mater. Interfaces 12, 44648-44657 (2020). doi:10.1021/acsami.0c11187 preprint available at: https://arxiv.org/abs/2006.15161 ; https://idus.us.es/handle/11441/154166 The original version of this dataset was published in https://doi.org/10.34691/FK2/NYDJ5T , but the data were lost and I have rebuilt the dataset, without exact correspondence.