Interfaces of fullerene derivatives and additives with MAPbI3

The coordinates of interface models obtained and used for the analysis presented in this article(1) are available. Fullerene Derivatives are; the 2,5-(dimethyl ester) fulleropyrrolidine C60 (DMEC60) and the C70 isomer (DMEC70), and the [6,6]-phenyl-C61-butyric acid methyl ester (PCBMC60), and the C70 isomer (PCBMC70). Additives are; chlorobenzene (CB), methylammonium chloride (MACl), and sulfamic acid (SA). Each interface is the conformation of a minimum of the studied potential energy surface. (1) Montero-Alejo, A. L.; Barría-Cáceres, F.; Lodeiro, L.; Menéndez-Proupin, E. Effective Interfaces between Fullerene Derivatives and CH3NH3PbI3 to Improve Perovskite Solar Cell Performance. J. Phys. Chem. C 2023, 127 (1), 41–51. https://doi.org/10.1021/acs.jpcc.2c06499 .