Efficient functional materials are key for smart, cost-effective, and green technologies that make the world a better place to live for all. However, finding suitable materials for particular applications is a challenging task and needs considerable research efforts from different fields of expertise. In this regard, atomistic understanding-guided materials designing and their successful experimental realization in device-scale can be attractive strategic approaches to push forward the advanced technologies.   

Our group employs high-level computational simulations to investigate and manipulate the energy conversion and transport processes in optoelectronic, photocatalysts, and spintronic materials. With this fundamental knowledge, we further apply statistical models for in-silico designing and the discovery of efficient environment-friendly materials for targeted applications.