Computer Simulation of Hole Distribution in Polymeric Materials

Abstract

Polymers have been known for their flexibility and easy processing into coatings and films, which made them suitable to be applied in a variety of areas and in particular the growing area of organic electronics. The electronic properties of semiconducting polymers made them a serious rival in areas where until now inorganic materials were the most used, such as light emitting diodes or solar cells. Typical polymers can be seen as a network of molecular strands of varied lengths and orientations, with a random distribution of physical and chemical defects which makes them an anisotropic material. To further increase their performance, a better understanding of all aspects related to charge transport and space charge distribution in polymeric materials is required. The process associated with charge transport depends on the properties of the polymer molecules as well as connectivity and texture, and so we adopt a mesoscopic approach to build polymer structures. Changing the potential barrier for charge injection we can introduce holes in the polymer network and, by using a generalised Monte-Carlo method, we can simulate the transport of the injected charge through the polymer layer caused by imposing a voltage between two planar electrodes. Our results show that the way that holes distribute within polymer layer and charge localization in these materials is quite different from the inorganic ones.