Abstract
The aim of this paper is to investigate the charge transport mechanism in organic semiconductors based on molecular dynamics simulation. Molecular dynamics simulation, as an effective computational method, can reveal the microscopic mechanism of charge transport in organic semiconductors. The basic principles and methods of molecular dynamics simulation will be introduced in the paper, and its application in studying charge transport in organic semiconductors will be discussed. Through the simulation analysis, the effects of key parameters such as intermolecular interactions, carrier mobility and electron transport on the performance of organic semiconductor devices can be revealed, providing guidance for the design and optimization of organic semiconductor devices.
Published Version
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