Molecular Doping Mechanisms and Rational Molecular Design Strategies for High Doping Efficiency

This review provides a comprehensive overview of molecular doping in organic semiconductors (OSCs), with particular emphasis on the mechanistic understanding of doping processes, rational material design strategies, and processing approaches for achieving high doping efficiency and stability. We discuss fundamental doping mechanisms, including integer charge transfer and orbital hybridization models, and highlight how molecular structure, polymer design, and dopant–host interactions influence electrical performance. Recent advances in processing strategies—such as sequential, vapor-phase, and hybrid doping methods—are also summarized in relation to microstructural control and charge transport optimization. In addition, the implications of molecular doping for emerging organic thermoelectric applications are addressed, emphasizing the interplay between dopant distribution, morphology, and device performance. By integrating mechanistic insights, material design principles, and application perspectives, this review aims to provide a unified framework for researchers in organic electronics, materials science, and thermoelectric device engineering seeking to develop highly efficient and stable molecularly doped organic conductors.