Dataset for "Mechanistic Insight into the Effects of A-site Doping in Perovskite Nanorods on Interfacial Li-Ion and Na-ion Transport in Polymer-Perovskite Composite Electrolytes"

This dataset contains the input structures and VASP output files for the "Mechanistic Insight into the Effects of A-site Doping in Perovskite Nanorods on Interfacial Li-Ion and Na-ion Transport in Polymer-Perovskite Composite Electrolytes" paper. This paper uses density functional theory (DFT) implemented in VASP to unveil the role of A-site composition in LMTO on the surface interactions and interfacial Li-ion and Na-ion transport with p(MTFSI) polymer electrolyte for composite polymer electrolyte (CPE) design. For more information regarding the content of the paper, please refer to the corresponding manuscript. This dataset includes the VASP input and output files for all the DFT calculations used in the manuscript and the associated data analysis files for all the figures. This dataset also includes the raw conductivity data for the NaSIC, LiSIC-LMTO900-50wt%, and NaSIC-LMTO900-30wt% samples and calculated effective activation energy for the LiSIC-LMTO900-50wt% composite. Please read the "README.md" file for more information regarding directory contents.