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

Abstract

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.

Dopant‐Free Hole‐Transporting Material with Enhanced Intermolecular Interaction for Efficient and Stable n‐i‐p Perovskite Solar Cells

“…[ 6 ] Among them, small molecules have drawn much attention due to their precise molecular weight, facile synthesis process, and less batch‐to‐batch variation making, [ 3h ] making them promising for large‐scale production in the industry. Until now, various molecule structures have been used to design new dopant‐free HTMs, including donor‐acceptor structure, [ 7 ] metal‐macrocycle framework, [ 8 ] aromatic conjugated, [ 9 ] fused‐ring [ 10 ] 2D (quasi) planar structure, and so on. Among the small molecule dopant‐free HTMs, the 3D Spirofluorene structures have been widely employed due to their merits of isotropic charge transport properties, good processability, and electrical properties close to their perpendicular arrangements by an sp 3 ‐hybridized carbon center.…”

Silicon Naphthalocyanine Tetraimides: Cathode Interlayer Materials for Highly Efficient Organic Solar Cells

“…Although excellent CIMs with different structures and properties are desired to meet the requirements of various OSCs, potential candidate chromophores for CIMs are scarce [20–25] . We are interested in phthalocyanine (Pc) and naphthalocyanine (Nc) derivatives, as Pc derivatives and similar porphyrin derivatives with disk π‐conjugated systems have shown excellent performance as active layer materials in OSCs [26–28] .…”

A Perylene‐Based Conjugated Polymer Endows Perovskite Solar Cells with 85 °C Durability: The Control of Gas Permeation

“…[4][5][6][7][8][9][10][11] However, the durability of PSCs under the 85 °C thermal stress is still an urgent issue to be addressed in consideration of practical outdoor applications. [12][13][14][15][16][17] degradation of hybrid perovskites should be nicely attenuated. In addition, the elevation of temperature will promote water molecules to pass through HTLs of PSCs faster by diffusion, and then interact with the internal perovskite to form a hydrated phase.…”