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Hole Mobility Modulation in Single‐Crystal Metal Phthalocyanines by Changing the Metal–π/π–π Interactions |
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| Authors: | Dr Hui Jiang Dr Peng Hu Dr Jun Ye Dr Rakesh Ganguly Dr Yongxin Li Dr Yi Long Prof Denis Fichou Prof Wenping Hu Prof Christian Kloc |
| Institution: | 1. School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, Singapore;2. School of Materials Science and Engineering, Nanyang Technological University, Singapore, Singapore;3. Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore, Singapore;4. Sorbonne Universités, UPMC Univ Paris 06, UMR 8232, Institut Parisien de Chimie Moléculaire, Paris, France;5. CNRS, UMR 8232, Institut Parisien de Chimie Moléculaire, Paris, France;6. Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Science, Tianjin University and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin, China |
| Abstract: | 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>H2Pc>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 H2Pc planes can tune the hole mobility via adjusting the intermolecular distances along the shortest axis with closest parallel π stackings. |
| Keywords: | charge transport intermolecular interactions organic field-effect transistors organic single crystals π stacking |