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Bidimensional H‐Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor
Advanced Theory and Simulations ( IF 3.3 ) Pub Date : 2021-02-11 , DOI: 10.1002/adts.202000302
Antonio De Nicola 1 , Andrea Correa 2 , Andrea Giunchi 3 , Luca Muccioli 3 , Gabriele D'Avino 4 , Junji Kido 1 , Giuseppe Milano 1, 5
Affiliation  

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.

中文翻译:

二维H键网络促进BPyMPMs分子半导体中的结构有序化和电子传输

氢键(H-Bond)网络的存在已被证明可通过促进薄膜中的分子取向和结构各向异性显着影响有机发光二极管(OLED)器件的效率。需要设计特定的化合物来控制非晶材料中H键网络的形成,从而提高OLED性能。一个成功的例子是名为BPyMPM的基于双吡啶基的n型有机半导体。实验证据表明,在由4,6-双(3,5-二(吡啶-4-基)苯基)-2-甲基嘧啶(B4PyMPM(B4))组成的薄膜中,电子迁移率出乎意料地更高比在非常相似的家族成员中测得的4,6-双(3,5-二(吡啶-2-基)苯基)-2-甲基嘧啶(B2PyMPM(B2))高的数量级。在此处,提出了一项综合的计算研究,其中结合了经典方法和从头算方法,以研究B4和B2薄膜中的2D H-Bond网络。结果表明,B4形成大量的分子间CH-···NH-键,从而促进B4膜中较高的取向和位置顺序,并具有优异的电子传输性能。
更新日期:2021-03-09
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