Molecular doping is an innovative approach to modify the electronic configuration of carbon nitride (CN) photocatalysts, enhancing visible light absorption and optimizing the recombination of electron-hole pairs in photocatalytic H 2 generation. Unlike the conventional heteroatom incorporation strategy, molecular doping offers a more effective means of structure optimization and conjugated framework. This Perspective studies recent advancements in benzene-ring doping for CN, emphasizing the correlation between structure and photocatalytic activity. The advantages and disadvantages of molecular doping in CN are thoroughly demonstrated, underscoring the importance of utilizing molecular doping to fine-tune both electronic and physical structures for enhanced photocatalytic efficacy. Insights are provided on strategies to address limitations and explore new prospects in the field of molecular doping methodologies.