ReaxFF-based molecular dynamics simulations of laser-induced graphene patterning process

This study investigates the fabrication of laser-induced graphene (LIG) from polyimide (PI) films using a UV pulse laser, focusing on the effects of diverse laser processing parameters. By examining specific surface areas, electrical properties, and liquid contact angles, we classify LIGs for sensor applications. Unlike previous research, we emphasize the impact of surface morphology on LIG properties. Cross-sectional analysis reveals the charge transfer complex mechanism in PI films, driven by the interaction of diamine and carbonyl groups, forming a layered structure. High temperatures disrupt imide rings in PI, leading to carbonization and porous LIG formation. Two primary mechanisms are identified: melting and vaporization. ReaxFF-based molecular dynamics simulations provide insights into thermal decomposition and carbonization at the atomic level, closely matching experimental observations. This integration of simulations with experimental data offers a framework to optimize laser processing techniques, enhancing LIG-based sensor performance and efficiency.