Study on Doping Mechanism of Conjugated Polymer via Molecular Simulation
발표자
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초록
내용
The rapid growth of organic semiconductor applications has driven active research to enhance the performance of conjugated polymer (CP)-based organic semiconductors, known for their lightweight, flexibility, impact resistance, and high usability. While chemical doping is crucial for designing materials and improving their performance, understanding doping mechanisms for different doping methods has limitations in theoretical investigations. We used density functional theory calculations to study CP, as well as the behavior and substitution of dopants in doping at the atomic and molecular scales. We explored the physicochemical properties of doping mechanisms, dopants, and charge transport materials using multiscale simulation. Thermodynamic reaction mechanisms from the most stable structures showed evidence of dopants substitution. This study provides insights into doping characteristics and design by clarifying doping mechanisms, dopants, and CP through molecular simulation.