Photodynamic therapy (PDT) and photothermal therapy (PTT) have emerged as promising treatment options, showcasing immense potential in addressing both oncologic and nononcologic diseases. Single-component organic phototherapeutic agents (SCOPAs) offer advantages compared to inorganic or multicomponent nanomedicine, including better biosafety, lower toxicity, simpler synthesis, and enhanced reproducibility. Nonetheless, how to further improve the therapeutic effectiveness of SCOPAs remains a challenging research area. This review delves deeply into strategies to improve the performance of PDT or PTT by optimizing the structural design of SCOPAs. These strategies encompass augmenting reactive oxygen species (ROS) generation, mitigating oxygen dependence, elevating light absorption capacity, broadening the absorption region, and enhancing the photothermal conversion efficiency (PCE). Additionally, this review also underscores the ideal strategies for developing SCOPAs with balanced PDT and PTT. Furthermore, the potential synergies are highlighted between PDT and PTT with other treatment modalities such as ferroptosis, gas therapy, chemotherapy, and immunotherapy. By providing a comprehensive analysis of these strategies, this review aspires to serve as a valuable resource for clinicians and researchers, facilitating the wider application and advancement of SCOPAs-mediated PDT and PTT.