In the recent age, artificial intelligence (AI) is exploring as a fundamental and capable tool to discover, study, and design of nanomaterials for groundbreaking sustainable energy solutions. The adoption of AI in nanoscience transforms the cost-intensive and time-consuming experiential research into a proficient, low-cost data and orientated science. Using human intelligence, AI leverages material property prediction, optimum synthesis conditions, functionalization, and chemical structure modification by heterostructure formation for specific applications. The employment of AI in the invention of nanomaterials and design for the development of sustainable and renewable energy technologies, like solar cells, photodetectors, batteries, hydrogen energy, etc., has been explored here.