Growing energy needs of the country require earnestendeavors on developing materials and technologies, which concentrate on energy generation, energy conversion and energy storage.To bring this change, we must develop materials that will support emergent energy technologies. In the search for alternative energy sources, we need to make new discoveries in materials science. We need catalysts to convert feedstocks into fuels, new architectures for better solar cells and materials for advanced energy storage, including lithium-ion or solid-state batteries. Our ultimate goal is to be able to design and understand new materials with useful properties—one atom at a time.Some of the emergent areas of energy materials include state-of-the-art technologies involved in hydrogen storage, solid-state batteries, solar cells etc.For the advancement of hydrogen storage as fuel cell technologies, storing safe and cost effective pure hydrogen is the biggest challenge, as it must meet the basic requirements of high gravimetric and volumetric density together with fast kinetics and favorable thermodynamics. On the other hand solid-state battery technology is expected to be an alternative to Li-ion batteries. The former is believed to be safer, capable of delivering higher energy density, faster recharging, higher voltage capability and longer cycle life. However, despite significant experimental research initiatives taken by leading commercial companies, presently they are expensive and less popular. It is, therefore, important to provide theoretical guidance to experiment and technology for this immensely promising sustainable energy material.