Materials for Energy Scavenging: A Computational Insight

In-silico study based on electronic structure theory has taken the driving seat to envisage the material properties for energy harvesting in recent times. In this talk, I would like to present a three-fold research activity, interconnected with a common string “Energy Scavenging”. The first part would be devoted to our recently developed [1] interface between Global Optimization based Energy Landscape and Density Functional Theory (DFT) to predict the Transition Pathway without the prior knowledge of adjacent minima. The single ended hybrid eigenvector-following approach, coupled with Hubbard corrected DFT calculations, has been used to model the initial cation migration pathways in partially delithiated layered LiMnO2, a material that transforms to the spinel phase on cycling. This method will be applicable to study ionic transport and phase transformation kinetics in a wide range of electrode materials. [2] Another application of this Transition Pathway Interface is in Solar Thermal Fuel (STF), that manifests the direct conversion of sunlight to chemical energy and storing that through bonding. The second part will be about the working principles behind the next generation of Dye Sensitized Solar Cells based on Hybrid Perovskites [3] and the new age Ultrathin Solar Cell (Excitonic and Schottky Barrier Solar cell).[4] The family of 2-dimensioal Transition Metal Dichalcogenides (TMDC) with their uniqueness as the promising candidates for such solar cells, will be presented. The third part will deal with solar irradiated water splitting taking place in photocatalytic materials.[5] The real catalytic reaction mechanism in these materials consists of Hydrogen Evolution Reaction (HER) and Oxygen Evolution Reaction (OER) that will be profoundly explained. As case studies, the reaction mechanisms on hydrogenated Silicene and Germanene [6] will be demonstrated. References: 1. I. D. Seymour, S. Chakraborty et al, Chemistry of Materials, 27, 5550 (2015). 2. D. Dwibedi, R. Araujo, S. Chakraborty et al, Journal of Materials Chemistry A, 3, 18564 (2015). 3. A. Kojima et al, J. Am. Chem. Soc., 131, 6050 (2009). 4. M. Bernardi et al, Nano Lett., 13, 3664 (2013). 5. Q. Tay, P. Kanhere, C. Ng, S. Chen, S. Chakraborty et al, Chemistry of Materials, 27, 4930 (2015). 6. C. J. Rupp, S. Chakraborty et al, ACS Applied Materials & Interfaces (to be appeared).