2015 Volume 54 Issue 6 Pages 542-533
Since the beginning of 1960s, a lot of organic semiconductors have been developed and used in many applications such as organic photoconductors (OPCs), organic light emitting diodes (OLEDs), organic photovoltaics (OPVs), and organic thin film transistors (OTFTs). To make these applications be commercialized, charge transport property in organic semiconductor should be improved. In the article, we present several computational methods to predict charge transport in organic semiconductor materials at a molecular and a device level. These methods make important roles in understanding the factors influencing charge transport at different circumstances and different scale levels. Furthermore, these methods can be used to improve the charge transport by designing the molecular structures and device architectures.