Fig. 1: Theoretical investigation on the interaction of modifiers with NiOx and perovskite. | Nature Communications

Fig. 1: Theoretical investigation on the interaction of modifiers with NiOx and perovskite.

From: Stabilizing buried interface by bilateral bond strength equilibrium strategy toward efficient perovskite photovoltaics

Fig. 1

a Structure and electrostatic potential of CSA, TSA, and BTSA. b Adsorption structures and electrostatic potential of CSA, TSA, and BTSA on the NiO surface (cyan indicates a decrease in charge density, yellow indicates an increase in charge density). c One-dimensional planar-averaged charge density difference along the z-direction (The peak indicated by the arrow corresponds to the net charge transfer from the NiO surface to the molecule). d Binding energy of CSA, TSA, and BTSA with FAPbI3. e Binding energy of CSA, TSA, and BTSA with NiO. f Bar chart of the binding energy of CSA, TSA, and BTSA with NiOx.

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