Interfaces of fullerene derivatives and additives with MAPbI3
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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 C<sub>60</sub> (DMEC60) and the C<sub>70</sub> isomer (DMEC70), and the [6,6]-phenyl-C<sub>61</sub>-butyric acid methyl ester (PCBMC60), and the C<sub>70</sub> 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. <em>J. Phys. Chem. C</em> <strong>2023</strong>, <em>127</em> (1), 41–51. https://doi.org/10.1021/acs.jpcc.2c06499 .
