Fig. 1: Theoretical screening of organic cations.

a The chemical structures and electrostatic potential of BG⁺, VBE⁺, LBE⁺, and TS^-. b The binding energy of BGTS, VBETS, and LBETS with FAPbI₃ containing Pb_I anti-site, V_I, and V_FA defects. c–e The binding energy of (c) BG⁺, (d) VBE⁺, and (e) LBE⁺ cations with FAPbI₃ containing V_FA defects. f Binding energy of An⁺, MA⁺, EA⁺, BG⁺, VBE⁺, and LBE⁺ with FAPbI₃ containing V_FA defects. g–i Charge density difference of (g) BG⁺, (h) VBE⁺, and (i) LBE⁺ with FAPbI₃ surface encompassing V_FA defects (cyan indicates a decrease in charge density, yellow indicates an increase in charge density).