Electroactive Naphthalimide and Naphthalenediimide Interlayers for Inverted Perovskite Solar Cells

Structural, optoelectronic, photovoltaic, and supplementary characterization data for “Electroactive Naphthalimide and Naphthalenediimide Interlayers for Inverted Perovskite Solar Cells”, DOI: 10.1039/d5tc01418b. Figure_1_rawdata.xls: Data described in Figure 1c-f (XRD patterns, UV/Vis spectra and PL spectra) as Excel (.xls) software file.Figure_3_rawdata.xls: Data described in Figure 3 (Photovoltaic metrics) as Excel (.xls) software file.Figure_4_rawdata.xls: Data described in Figure 4 (JV curve for champion devices, IPCE spectra, TRPL of all samples measured without PCBM and their average value , steady state PL of all samples without PCBM measured and their average and standard deviation, TRPL of all samples measured with PCBM and their average value , AIPL of all samples with PCBM measured and their average and standard deviation) as Excel (.xls) software file.Figure_6_rawdata.xls: Data described in Figure 5a (operational stability) as Excel (.xls) software file. DFT_calculations.tar.gz: input files, output data of the simulations performed using CP2K and analysis scripts. Inside this folder, the following repositories includes CP2K input files (.inp) for molecular dynamics, geometry optimizations, and single-point calculations, optimized geometries and trajectories: 010.FAPbI3-4x4x4-NDI-monolayer-NVT includes CP2K input/output files and trajectories for NVT molecular dynamics of an FAPbI₃ slab with an NDI monolayer. 011.FAPbI3-NDI-SnO2, 012.FAPbI3-NI-SnO2, and 013.FAPbI3-FAI-SnO2 contain interface models between FAPbI₃ and SnO₂ including different molecular spacers (NDI, NI, FAI). 014.FAPbI3-pcbm-ndi, 015.FAPbI3-pcbm-ni, and 016.FAPbI3-pcbm contain simulations of FAPbI₃ interfaces with PCBM 01.ndi-gas-phase-optimization, 02.ni-gas-phase-optimization, and 03.FA-gas-optimization include gas-phase geometry optimizations for organic molecules (NDI, NI, FA). 04.FAPbI3-4x4x4-bulk-NVT contains an NVT molecular dynamics simulation for bulk FAPbI₃. 05.FAPbI3-4x4x4-slab-NVT and 06.FAPbI3-4x4x4-slab-geometry-optmization contain slab models of FAPbI₃ for surface studies under NVT conditions and geometry optimization. 09.FAPbI3-4x4x4-NI-monolayer-NVT includes NVT dynamics for an FAPbI₃ slab with an NI monolayer. PDOS: raw projected density of states data for bulk and interface systems, together with analysis and plotting scripts. Figures_SI.zip: Data described in the Supporting Information; Figures S1-S8 (NMR data as MestreNova (.mnova) software files); Figure S15 (XRD patterns as Excel (.xls) software file); Figure S16 (XPS spectra as Origin (.opju) software file); Figure S27 (UPS data as Origin (.opju) software file); Figure S28 (MPPT of devices as Excel (.xls) software file); Figure S30 (JV curve for champion devices, MPPT of devices and IPCE spectra as Excel (.xls) software file) ; and Figure S31 ((Photovoltaic metrics) as Excel (.xls) software file).