Methodological Issues in First-Principle Calculations of CH3NH3PbI3 Perovskite Surfaces: Quantum Confinement and Thermal Motion. [Dataset]

Dataset of the simulated ab initio molecular dynamics (AIMD) trajectories of the (2 × 2) × 6 slabs for MAPbI3 (001)-PbI2 and MAPbI3 (001)-MAI slabs of the MAPbI3 tetragonal phase. The calculations were performed with the CP2K code (V7.1), evaluating the forces with the PBE functional with the Grimme correction scheme (DFT- D3, Zero–damped correction). The trajectory productions include up to 40 ps using the microcanonical ensemble with 0.5 fs of time-step, considering 5 ps of thermalization time. More details in the article support information.

For each surface, the dataset includes (i) AIMD trajectories (positions and energies), (ii) Electronic structure (PBE+SOC, calculated with VASP code) along the dynamics considering 270 representative configurations,  (iii) Geometry and electronic structure of the 0K slab models.