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Meta‐Stable Molecular Configuration Enables Thermally Stable and Solution Processable Organic Charge Transporting Materials
Author(s) -
Liu Tian,
Sun Kuangshi,
Shen Wei,
He Rongxing,
Li Ming
Publication year - 2020
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.202000729
Subject(s) - materials science , thermal stability , intermolecular force , intramolecular force , solubility , molecular dynamics , molecule , chemical physics , alkyl , hydrogen bond , diimide , phase (matter) , chemical engineering , computational chemistry , chemistry , organic chemistry , perylene , engineering
The construction of state‐of‐the‐art charge transporting materials (CTMs) is challenging in modulating molecular configurations for simultaneously achieving high thermal stability and appreciable solution processability. Herein, N , N ′‐bis(1‐indanyl)naphthalene‐1,4,5,8‐tetracarboxylic diimide (NDI‐ID) is served as a theoretical model to investigate the influence of molecular structure on the tradeoff between thermal stability and solubility. Compared with the alkyl substituted analog, the thermal stability of NDI‐ID is enhanced by the intramolecular and intermolecular short contacts, indicating the conformational rigidity dictates the morphological stability of the film phase. On the other hand, the dynamic topological transformation of material molecules occurs during the solvation process and, where the intramolecular hydrogen bonds are attenuated by the interactions with the surrounding solvent, leads to the increased solubility. The meta‐stable molecular configuration endows NDI‐ID a favorable union of superior solution processability and higher thermal stability, and this insight is also perfectly exemplified by the newly designed CTMs. Therefore, these results reveal the significant role of structural dynamics on material properties, which can provide a new train of thought to develop CTMs for highly efficient and stable perovskite solar cells.