fig4

Figure 4. Spatial distributions of the excited-state hole, electron, and CDD calculated by TDDFT for (A) Pb_I_MAPbI₃, (B) APCA3OH@Pb_I_MAPbI₃, (C) V_I_MAPbI₃, and (D) APCA3OH@V_I_MAPbI₃. For each system, the left, middle, and right columns represent the spatial distributions of the hole, electron, and CDD, respectively, where CDD is defined as the electron density minus the hole density. The cyan and yellow isosurfaces represent the hole and electron densities, respectively. CDD: Charge density difference; TDDFT: time-dependent density functional theory.