Intramolecular force

Photochemistry

Materials science

Layer (electronics)

Molecule

Perovskite (structure)

Stereochemistry

Nanotechnology

Dipole

Organic chemistry

Doping

Work function

Crystallography

Chemistry

Energy conversion efficiency

Carbazole

Optoelectronics

Passivation

ACS Energy Letters

Interfacial passivation of defective perovskite films with a dipole molecule shows a great potential for high-efficiency perovskite solar cells (PSCs). Herein, by regulating the side group of an aniline-based molecule with an electron-withdrawing nitryl (−NO2) or electron-donating methoxyl (−OCH3), the binding energy between −NH2 and under-coordinated Pb2+ in the CsPbBr3 lattice is reinforced, and the dipole-moment-induced surface energy level reconstruction allows for efficient hole extraction for the −OCH3-tailored molecule because of the changed intramolecular electron distribution, whereas −NO2 displays the opposite effect. Finally, the all-inorganic CsPbBr3 PSC achieves a power conversion efficiency (PCE) of 9.81% with an open-circuit voltage (Voc) of 1.632 V and an excellent stability in both high humidity and light irradiation. Upon doping Sm3+ into CsPbBr3, the PCE and Voc are further increased to 10.75% and 1.675 V. This work confirms the importance of a side group on an interface dipole molecule to maximize the charge scavenging, especially for Voc improvement.

Effect of Side-Group-Regulated Dipolar Passivating Molecules on CsPbBr<sub>3</sub> Perovskite Solar Cells

Effect of Side-Group-Regulated Dipolar Passivating Molecules on CsPbBr3 Perovskite Solar Cells

Effect of Side-Group-Regulated Dipolar Passivating Molecules on CsPbBr₃ Perovskite Solar Cells