Physics

Nanotechnology

Dipole

Organic chemistry

Dopant

Phthalocyanine

Stereochemistry

Crystallography

Perovskite (structure)

Chemistry

Metallurgy

Materials science

Substituent

Metal

Quantum mechanics

Intramolecular force

Optoelectronics

Doping

Electric field

Photochemistry

Angewandte Chemie International Edition

Low conductivity and hole mobility in the pristine metal phthalocyanines greatly limit their application in perovskite solar cells (PSCs) as the hole‐transporting materials (HTMs). Here, we prepare a Ni phthalocyanine (NiPc) decorated by four methoxyethoxy units as HTMs. In NiPc, the two oxygen atoms in peripheral substituent have a modified effect on the dipole direction, while the central Ni atom contributes more electron to phthalocyanine ring, thus efficiently increasing the intramolecular dipole. Calculation analyses reveal the extracted holes within NiPc are mainly concentrated on the phthalocyanine core induced by the intramolecular electric field, and further to be transferred by π‐π stacking space channel between NiPc molecules. Finally, the best efficiency of PSCs with NiPc as dopant‐free HTMs realizes a record value of 21.23 % (certified 21.03 %). The PSCs also exhibit the good moisture, heating and light stabilities. This work provides a novel way to improve the performance of PSCs with free‐doped metal phthalocyanines as HTMs.

Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant‐Free Hole Transporting Material for Stable Perovskite Solar Cells with &gt;21 % Efficiency

Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant‐Free Hole Transporting Material for Stable Perovskite Solar Cells with &gt;21 % Efficiency

Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant‐Free Hole Transporting Material for Stable Perovskite Solar Cells with >21 % Efficiency