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Bidimensional H‐Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor
Author(s) -
De Nicola Antonio,
Correa Andrea,
Giunchi Andrea,
Muccioli Luca,
D'Avino Gabriele,
Kido Junji,
Milano Giuseppe
Publication year - 2021
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202000302
Subject(s) - intermolecular force , pyridine , oled , materials science , organic semiconductor , hydrogen bond , electron mobility , amorphous solid , thin film transistor , anisotropy , semiconductor , thin film , crystallography , computational chemistry , molecule , chemistry , optoelectronics , nanotechnology , organic chemistry , optics , physics , layer (electronics)
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.