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Hole Mobility Modulation in Single‐Crystal Metal Phthalocyanines by Changing the Metal–π/π–π Interactions
Author(s) -
Jiang Hui,
Hu Peng,
Ye Jun,
Ganguly Rakesh,
Li Yongxin,
Long Yi,
Fichou Denis,
Hu Wenping,
Kloc Christian
Publication year - 2018
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201803363
Subject(s) - intermolecular force , metal , polaron , density functional theory , atom (system on chip) , materials science , single crystal , phthalocyanine , crystallography , electron mobility , crystal (programming language) , chemical physics , chemistry , molecule , computational chemistry , nanotechnology , optoelectronics , physics , quantum mechanics , organic chemistry , computer science , programming language , metallurgy , embedded system , electron
Weak intermolecular interactions in organic semiconducting molecular crystals play an important role in determining molecular packing and electronic properties. Single crystals of metal‐free and metal phthalocyanines were synthesized to investigate how the coordination of the central metal atom affects their molecular packing and resultant electronic properties. Single‐crystal field‐effect transistors were made and showed a hole mobility order of ZnPc>MnPc>FePc>CoPc>CuPc>H 2 Pc>NiPc. Density functional theory (DFT) and 1D polaron transport theory reach a good agreement in reproducing the experimentally measured trend for hole mobility. Additional detail analysis at the DFT level suggests the metal atom coordination into H 2 Pc planes can tune the hole mobility via adjusting the intermolecular distances along the shortest axis with closest parallel π stackings.