Research Projects

Quantum materials are a class of materials that exhibit properties governed by quantum mechanics. The extraordinary properties of quantum materials such as superconductivity, topological states, strong electron correlations, makes them a central focus of modern research and innovation. Their potential applications span quantum computing, energy-efficient electronics, spintronics, efficient photovoltaics, advanced photonics and many more next gen technologies. While advancements have been made, there are still several research gaps in spintronic materials, efficient and sustainable photovoltaics, stable qubits for quantum computing that need further exploration for future progress. The vast combinatorial space of possible materials, and the complexity of their quantum behaviours, make experimental exploration alone insufficient. Therefore, exploration of advance quantum materials, revealing and tailoring their novel properties using advance computational techniques is very important. It provides the fundamental understanding of their behaviour at the atomic and electronic levels and helps to accelerate their applications in latest gen various technologies for advancements. In this proposed project our goal is to explore the quantum mechanical properties like topological states, electronic band structures, magnetic properties, optical properties, charge and spin transport properties of advanced 2D quantum materials like graphene, MXenes , Janus materials, TMDs, as well as QDs, and hybrid materials. Using advanced computational techniques like density functional theory (DFT), machine learning (ML), and quantum simulations we will explore and tailor the properties of the selected quantum materials. Focus application areas will be to engineer the properties of potential quantum materials for efficient devices designing like topological insulator for quantum computing, latest generation photovoltaics, and spintronics. In our recent study, we worked on 2D double transition metal (Cr, Mo, and W) based carbide and nitride MXenes, shows excellent properties holding intrinsic halfmetallic properties along with robust ferromagnetism, could be very useful for spintronics device design [J. Mater. Chem. C 2022, 10, 17886-17898]. In another studies, worked on TMD-QDs and hydrogenated graphene-based inorganic-organic hybrid nanomaterials, shows very high power conversation efficiency (PCE) 30.25% max. for ZnTe-QD_H-graphene [J. Phys. Chem. Solids 222, 167, 110717]. Using our expertise, this project aims is to predict, analyze, and optimize potential quantum materials using quantum chemical approaches for their applications in cutting-edge technologies. The detail theoretical investigations will surely guide the experimental groups to develop novel quantum materials based efficient devices in time and cost-effective way.