The pressing concern of escalating water scarcity has spurred the creation of advanced technologies, such as interfacial solar steam generation (ISSG), to tackle the challenge. ISSG employs solar energy for efficient water desalination and purification. This comprehensive review delves into various aspects of ISSG, primarily focusing on elucidating its mechanisms, optimizing substrate materials, implementing thermal management strategies, and exploring applications. The study dissects the intricate mechanism of ISSG, highlighting photothermal behaviors across different materials, including the significant role of nanoparticles in vapor generation. The impact of substrate composition and shape on solar evaporation efficiency is investigated, with multi-surface evaporators considered for environmental energy harnessing. To enhance performance, thermal management strategies, including innovative water transport paths for improved heat distribution, are assessed. Addressing key challenges like salt accumulation, biofouling, corrosion, and oil fouling, the review offers insights for issue mitigation. Practically, ISSG is spotlighted for its role in seawater desalination, wastewater treatment (e.g., dye and heavy metal removal), oil-water separation, and sterilization, extending its relevance across industries and healthcare. By comprehensively examining ISSG's mechanisms, substrate considerations, thermal strategies, and applications, this review advances its implementation as a transformative solution for global water challenges.