Theoretical Investigations on Molecular Packing Motifs and Charge Transport Properties of a Family of Trialkylsilylethynyl-Modified Pentacenes/Anthradithiophenes
| Autor: | Shoufeng Zhang, Li-Fei Ji, Jing-Fu Guo, Ning-Xi Zhang, Ai-Min Ren |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Hydrogen bond Charge (physics) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystal Molecular dynamics General Energy Chemical physics Thermal Molecule Physical and Theoretical Chemistry Solubility 0210 nano-technology Quantum |
| Zdroj: | The Journal of Physical Chemistry C. 122:18880-18894 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.8b06527 |
| Popis: | A family of trialkylsilylethynyl (TAS)-functionalized pentacenes (PENs) and anthradithiophenes (ADTs) are of immense interest due to their good solubility and air stability for uses in optoelectronic devices. Different TAS-substituted PENs and ADTs would result in different crystal packing motifs and carrier transport properties. Quantum nuclear-enabled hopping model combined with molecular dynamics (MD) simulations was used to investigate the effects of the chemical modifications on the carrier transport properties. The disorder-free hole mobilities show that 6,13-bis(trialkylsilylethynyl)anthradithiophenes (TAS-ADTs) own better intrinsic hole transport behaviors than 6,13-bis(trialkylsilylethynyl)pentacenes (TAS-PENs). The MD simulations show that in comparison with TAS-PENs, the thermal disorder effects are less significant for TAS-ADTs; this is probably due to the C–H···S hydrogen bonds, which are thought to stabilize the molecules in crystal environments. Furthermore, the syn-TAS-ADTs show more serio... |
| Databáze: | OpenAIRE |
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