First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal
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We applied the master equation method to investigate the anisotropic transport property of the 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl molecular crystal based on first-principles calculation. It is found that the hole mobility has the largest value along the  direction, while electrons have the best transport property along the  direction. The anisotropic transport property was found to have close relationship with the charge transfer integral which is determined by the molecular stacking network in the crystals as well as the intermolecular frontier orbital overlap. In addition, the effect of the charge carrier density and the electronic field on the charge transport was also studied, and little effect was found except that the density is larger than 0.01 and the electronic field is increased to 1.0 × 106 V/cm. The kinetic Monte Carlo simulation method has also been used to study the anisotropic charge transport property, and consistent results were obtained as with the master equation method.
KeywordsOrganic electronics Carrier mobility Charge transfer Master equation Crystal anisotropy
This work is supported by the National Natural Science Foundation of China (Grant Nos. 21290191, 11247307, 11304172, and 91333202) and the Ministry of Science and Technology through 973 program (Grant Nos. 2010CB923300, 2011CB932304, 2011CB808405, 2013CB933503), and the Göran Gustafsson Foundation for Research in Natural Sciences and Medicine. The Swedish National Infrastructure for Computing (SNIC) is acknowledged for computational time. Great thanks to Professor Shiwei Yin, Dr Weijie Hua, and Dr. Sai Duan for helpful discussion.
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