Nanotechnology, with its ability to manipulate matter at the atomic and molecular levels, holds immense potential for revolutionizing the energy sector towards sustainability. This study explores the synergistic integration of nanotechnology and artificial intelligence (AI) to address the pressing challenges of energy harvesting, storage, and efficiency. Beginning with an overview of nanotechnology’s fundamental principles and its pivotal role in energy applications, this study delves into the complementary role of AI in optimizing energy systems and enhancing efficiency. The article examines the application of nanomaterials in energy harvesting and highlights the advancements in energy storage facilitated by nanotechnology. The integration of nanotechnology and AI emerges as a transformative approach towards sustainable energy solutions. The chapter discusses how AI-driven modeling and simulation optimize the design and operation of nanomaterial-based energy systems. Case studies illustrate successful applications of this integration, showcasing its potential for real-world impact. Despite the promising prospects, the chapter acknowledges the challenges associated with scaling up nanotechnology-enabled energy solutions and emphasizes the importance of addressing ethical and societal considerations. Finally, it calls for concerted efforts from policymakers, researchers, and industry stakeholders to foster interdisciplinary collaboration and drive continued innovation in the field, thereby realizing the vision of a sustainable energy future.