[Data set] Alloy [FA,Cs]PbI3 Perovskite Surfaces, Stability and Tolerance to Defect Formation

This is the data repository related to the simulations of alloy [FA,Cs]PbI3 Perovskite Surfaces.

The surfaces here (Slabs.tgz) included are the relaxed structure of the slab models obtained by making cuts in the (001) direction in the special quasi-random structure (SQS) bulk models of FA1-xCsxPbI3 with (x=0.25 and 0.5), and the supercell models of pure FAPbI3 and CsPbI3 perovskites.[1] Besides, we include the optimized structures of each neutral vacancy pair defects (Slabs-defects.tgz) of formamidinium iodide and/or cesium iodide created in the most stable alloy [FA,Cs]I-C-FA0.75Cs0.25PbI3 surface (see details in the paper). The ionic relaxations were performed with VASP code (version 6.2.1), using the PBE exchange-correlation functional, including Van der Waals corrections using the Grimme method with zero-damping function.

Finally, the data set includes the simulated ab initio molecular dynamics (AIMD) trajectories of the most stable alloy and pure slabs, [FA,Cs]I-C-FA0.75Cs0.25PbI3  and FAI-PbI3), including neutral vacancy pair defects of formamidinium iodide on a surface (Slabs-defects-AIMD.tgz). The AIMD 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 15 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. 

Reference:

1. G. M. Dalpian, X. G. Zhao, L. Kazmerski, A. Zunger, Chem. Mater. 31, 2497–2506 (2019).