10.34691/FK2/NYDJ5TCastellanos-Águila, Jesús E.Jesús E.Castellanos-Águila0000-0002-9286-1814Universidad de GuanajuatoLodeiro, LucasLucasLodeiro0000-0001-5073-641XFacultad de Ciencias, Universidad de ChileMenéndez-Proupin, EduardoEduardoMenéndez-Proupin0000-0001-7534-8464Facultad de Ciencias, Universidad de ChileMontero-Alejo, Ana L.Ana L.Montero-Alejo0000-0003-1675-0546FCNMM, Universidad Tecnológica MetropolitanaPalacios, PabloPabloPalacios0000-0001-7867-8880Universidad Politécnica de MadridConesa, J. C.J. C.Conesa0000-0001-9906-8520Instituto de Catálisis y Petroleoquímica, CSICWahnón, PerlaPerlaWahnón0000-0002-5420-2906Universidad Politécnica de MadridInterfaces of perovskite methylammonium lead iodide with cuprous oxideResearch data supporting the article Atomic scale model and electronic structure of Cu2O/CH3NH3PbI3 interfaces in perovskite solar cellsRepositorio de datos de investigación de la Universidad de Chile2020ChemistryEngineeringPhysicsperovskite solar cellsdensity functional theoryinterfaceshole transport layerMenendez Proupin, EduardoEduardoMenendez ProupinFacultad de Ciencias Universidad de Chile2020-03-112024-01-2510.1021/acsami.0c111872.0CC-BY 4.0Key input and output files of quantum mechanical calculations of electronic states of interfaces of Cu2O with CH3NH3PbI3. Coordinate files a supplied for different interface models, as well as input and output files for the VASP package.