Abstract
AbstractThe 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
