Molecular Dynamic Simulation in Organic Semiconductor Investigation

Abstract

Abstract The details of charge transfer events inside the organic semiconductor puzzled researchers for many years. This paper focuses on the simulation method’s capability to investigate on polaron’s properties and insights about charge transfer events inside the organic semiconductors. The paper adopts a molecular dynamic simulation method called LMD simulation from the journal of chemical science to model the charge transfer between pairs of fullerene molecules. By performing the simulation, the paper analyzes and evaluates the results it gained and concludes, by showing a large-scale investigation capability and accurate details for a single event, the molecular simulation is capable to study the charge transfer events of semiconductors.