Extended Data Fig. 1: Density functional theory study.
From: Tautomeric mixture coordination enables efficient lead-free perovskite LEDs
a, Calculated electrostatic potential distribution for enol form of the CA molecule. b, Electron localization function image for the triketo CA-treated perovskite. c, Charge density difference between the tin perovskite and triketo CA. Obtained in systems with an iodide vacancy. d, Planar-averaged charge density difference of the pristine and the Sn perovskite with CA. e, Dielectric coefficients of the Sn perovskites with and without CA along the Z-axis. f, Density of states for the pristine (blue) and the CA-treated perovskite (red) with a surface iodide vacancy.
