Bidimensional H-Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor
| Autor: | Andrea Giunchi, Andrea Correa, Gabriele D'Avino, Luca Muccioli, J. Kido, Giuseppe Milano, A. De Nicola |
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| Přispěvatelé: | De Nicola A., Correa A., Giunchi A., Muccioli L., D'Avino G., Kido J., Milano G., De Nicola, A., Correa, A., Giunchi, A., Muccioli, L., D'Avino, G., Kido, J., Milano, G. |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Statistics and Probability
Numerical Analysis Multidisciplinary Materials science molecular dynamic simulation Hydrogen bond OLEDs 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Electron transport chain 0104 chemical sciences Order (biology) Chemical physics Molecular semiconductor Modeling and Simulation atomistic model OLED electron transport 0210 nano-technology |
| Popis: | The presence of a hydrogen bond (H-Bond) network has been proved to impact significantly the efficiency of organic light-emitting diode (OLED) devices by promoting molecular orientation and structural anisotropy in thin films. The design of specific compounds to control H-Bond network formation in an amorphous material, and hence to improve OLED performances, is needed. A successful example is given by the bi-pyridyl-based family n-type of organic semiconductors named BPyMPM. The experimental evidences demonstrate a surprisingly higher electron mobility in thin film composed of 4,6-bis(3,5-di(pyridine-4-yl)phenyl)-2-methylpyrimidine (B4PyMPM (B4)), which is almost two order of magnitude higher than mobility measured for very similar member of the family, 4,6-bis(3,5-di(pyridine-2-yl)phenyl)-2-methylpyrimidine (B2PyMPM (B2)). Herein, a comprehensive computational study is presented, wherein classical and ab initio methods are combined, to investigate the 2D H-Bond network in B4 and B2 thin films. The results indicate that B4 forms a larger number of intermolecular C-H···N H-Bonds that promote a higher orientational and positional order in B4 films, and superior electron transport properties. |
| Databáze: | OpenAIRE |
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