Professor Nikhil Medhekar's research focuses on the discovery and design of new materials for the next-generation of sustainable engineering technologies. These technologies encompass a diverse range, from energy storage, to electronics for sustainable computing, and efficient engineering structures. The fundamental question driving this research is specifically how a material’s structure at the atomic level controls its performance in practical applications. In pursuit of the answer, Professor Nikhil Medhekar focuses on the physics and chemistry of specific engineering materials, and employs modern computational methods on massively parallel computing systems. The real significance of this research is rooted in our urgent modern need for technological breakthroughs in the areas of energy and sustainability — future breakthroughs are underpinned by the development of new, high-performance materials.

Professor Nikhil Medhekar's current research is funded by the Australian Research Council (ARC), via its various mechanisms. Most notably, he is an active member of the ARC Centre of Excellence in Future Low Energy Technologies (FLEET) and ARC Industrial Transformation Research Hub on Advanced Manufacturing of Two Dimensional Materials (AM2D).