Computational Advancement towards Efficient Energy Materials: Connecting a Few Dots

In this colloquium, I would like to present a two-fold research activity interconnected with a common string “Energy”, revolving around emerging perovskites and catalytic materials. I will start with the brief introduction of electronic structure calculations based on density functional theory formalism, and how it could be connected to the computational screening for achieving highly efficient energy materials. Subsequently, I will delve into the fundamentals and possible implications of Rashba phenomena in non-centrosymmetric structural materials and how it could govern the enhancement of catalytic efficiency, which could open a new era knocking at the door of next generation energy materials. We have recently successfully demonstrated the effect of strain on the overpotential of the novel catalytic materials through tuning of Rashba splitting under the influence of external strain. 

References:

1. Y. Luo, J. Handy, T. Das...Sudip Chakraborty*, S. Banerjee*, Nature Materials, 1-9 (2024).  
2(a). J. Kaur, S. Chakraborty*, Physical Review Materials, 8, 055405 (2024) 2(b). D. Kumar, Sudip Chakraborty*, Journal of Materials Chemistry A, 12, 10287 (2024)