The response of charge transfer properties to electric fields in organic semiconductors: a comprehensive theoretical investigation

Abstract

Organic semiconductors are particularly important in the development of organic functional materials due to their low cost, lightweight, flexibility, and non-toxic properties. The performance of these materials is affected by various external factors, especially the inevitable electric fields in organic field-effect transistors (OFETs). This study, through theoretical analysis, delves into how external electric fields significantly affect the charge transport properties of organic semiconductors. We chose 2,6-diphenylanthracene (DPA) as our research material and utilized a multiscale theoretical calculation to confirm the significant impact of electric fields on the geometric and electron structures of DPA molecules, as well as their profound effect on charge transport properties. Additionally, through a device-level simulation, we demonstrated how electric field adjustments can control carrier mobility in OFETs. The research results not only reveal the impact of the electric field direction on carrier mobility but also provide new theoretical support for the design of organic electronic materials, driving the development of the organic electronics industry and positively influencing the performance optimization and industrial applications of organic electronic devices.