Bidimensional H‐Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor

The presence of a hydrogen bond (H-Bond) network has been proved to impact significantly the efficiency organic light-emitting diode (OLED) devices by promoting molecular orientation and structural anisotropy in thin films. design specific compounds control H-Bond formation an amorphous material, hence improve OLED performances, is needed. A successful example given bi-pyridyl-based family n-type semiconductors named BPyMPM. experimental evidences demonstrate surprisingly higher electron mobility film composed 4,6-bis(3,5-di(pyridine-4-yl)phenyl)-2-methylpyrimidine (B4PyMPM (B4)), which almost two order magnitude than measured for very similar member family, 4,6-bis(3,5-di(pyridine-2-yl)phenyl)-2-methylpyrimidine (B2PyMPM (B2)). Herein, comprehensive computational study presented, wherein classical ab initio methods are combined, investigate 2D B4 B2 results indicate that forms larger number intermolecular C-H···N H-Bonds promote orientational positional films, superior transport properties.