The diagnosis and treatment of cancers have become a significant challenge in overcoming malignant diseases. Early detection of tumors and timely targeted therapy can greatly impede the rapid deterioration of cancers. In recent years, nano-systems based on photodynamic materials have shown great progress in tumor diagnosis and treatment applications. With the continuous exploration of tumor-specific targets and the development of photodynamic nanoparticles, the generation of new nanoparticles that are target-specific, highly sensitive, and biosafe for integrated diagnosis and therapy is realistic. This review introduces the rational basis for photosensitizer-based materials for integrating cancer diagnosis and anti-cancer therapy, types and characteristics of organic and inorganic photosensitizers currently used for PDT treatment, photosensitive nano-materials with dual detection and therapeutic properties the advancement in developing photo-dynamic nano-systems showing potential in integrated diagnosis and therapeutic applications. We also introduce current strategies for optimizing nano-systems with the properties for enhancing targeting ROS release and accurate imaging, combining therapeutic efficacy, as well as biosafety of the integrative materials for PDT application, providing references for the coordinated optimization of photosensitizer design and clinical translation.