Fig. 1: Pseudohalide–MFPs structure calculation. | npj Flexible Electronics

Fig. 1: Pseudohalide–MFPs structure calculation.

From: Tailored molecular for ultra-stability and biocompatible pseudohalide metal-free perovskite towards X-ray detectors with record sensitivity

Fig. 1

a Schematic of MFPs ion migration and defect formation. b MFPs bandgap statistics, where organic cations represent the corresponding MFPs, for example: ODABCO denotes (ODABCO)-NH4X3 (X = Cl, Br and I). c Design of organic cations in pseudohalide–MFPs (top). Electrostatic potential of organic cations and tolerance factors of corresponding structures (bottom). d Diagram of the crystal structures for the three pseudohalide–MFPs. e The calculated band gap. f Isosurface map of (MDABCO)–NH4(BF4)3 and (MDABCOBr)-NH4(BF4)3. g Electrostatic potential of pseudohalide–MFPs, and the Mulliken charges of H atoms participating in hydrogen bonds. qA-H represents the H charge of the A-site cation, qN-H represents the H charge of the NH4+. h DFT calculated energy profile along the ionic migration path (top). Schematic of simulated BF4− migration (bottom).

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