The optimization of polymer-based optoelectronic devices such as light-emitting diodes (LEDs), photodetectors and photovoltaic cells requires the understanding how molecular properties and the spatial arrangement of the conjugated strands affect the electronic processes underlying the functioning of these devices. Since some of the important features are determined largely by the individual molecular strands and other features depend strongly on the nanostructure, a multi-scale modelling of materials and device properties is needed. In this work we discuss the atomistic and nanoscale modelling of charge injection, transport and trapping single-carrier diode based on poly(p-phenylene venylene) (PPV), which also applies to other optoelectronic devices.
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