Fig. 3: Mechanistic investigation of anchoring group-dependent crystallization control.
From: A self-assembled molecule directs ordered α-FAPbI3 for n-i-p perovskite solar cells
a DFT-calculated adsorption energies (Eads) of four Cz-molecules (Cz-NH2, Cz-CN, Cz-COOH, Cz-SCN) on the perovskite surface with an iodine vacancy. b Calculated dipole moments and electrostatic potential (ESP) maps for the four Cz-molecules. c Fourier-transform infrared spectroscopy (FTIR) showing the vibrational shifts of the anchoring groups upon interaction with PbI2. d X-ray photoelectron spectroscopy (XPS) spectra of the Pb 4f5/2 peak for perovskite films treated with different Cz-molecules. e In-situ PL spectra and corresponding f PL intensity evolution at 770 nm for films treated with different SAMs during thermal annealing. In all the figures, arb. units is defined as a.u.
