Advanced Materials Laboratories, Sony Corporation, 4-14-1 Asahi-cho, Atsugi-shi 243-0014, Japan.
J Chem Phys. 2013 Jul 7;139(1):014707. doi: 10.1063/1.4812389.
Hopping and band mobilities of holes in organic semiconductors at room temperature were estimated from first principle calculations. Relaxation times of charge carriers were evaluated using the acoustic deformation potential model. It is found that van der Waals interactions play an important role in determining accurate relaxation times. The hopping mobilities of pentacene, rubrene, and 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) in bulk single crystalline structures were found to be smaller than 4 cm(2)∕Vs, whereas the band mobilities were estimated between 36 and 58 cm(2)∕Vs, which are close to the maximum reported experimental values. This strongly suggests that band conductivity is dominant in these materials even at room temperature.
室温下通过第一性原理计算估计了有机半导体中孔的跳跃和带迁移率。使用声学变形势模型评估了载流子的弛豫时间。结果表明，范德华相互作用在确定准确的弛豫时间方面起着重要作用。在体单晶结构中，苝、并五苯和 2,7-辛基[1]苯并噻吩[3,2-b][1]苯并噻吩（C8-BTBT）的空穴跳跃迁移率被发现小于 4 cm(2)∕Vs，而带迁移率估计在 36 到 58 cm(2)∕Vs 之间，这与报道的最大实验值接近。这强烈表明，即使在室温下，这些材料中的带导电性也是主导的。
