Fig. 1: Material properties and interconnection mechanism between ITO, HSCs, and perovskite.

a Molecular structure of BT, MBT, EBT, and MEBT. b Electrostatic surface potential and corresponding dipole moment of BT, MBT, EBT, and MEBT. Molecular dynamics simulation of hole-selective molecule on ITO substrate. c Schematic of the C-N axis (i.e., the angle between the C-N and the Z-axis when the atom C points to the atom of BT, MBT, EBT, and MEBT. d Probability distribution of the C-N axis for BT, MBT, EBT, and MEBT. e Interconnection mechanisms between ITO, HSCs, and perovskite.