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I would like to present a three-fold research activity interconnected with a common string
“Energy”. At the beginning, a general overview on how materials modelling based on Density Functional
Theory (DFT) formalism has taken the driving seat to envisage vivid energy materials in the scientific
community will be demonstrated. The first part would be dedicated to the fundamental mechanism for the
solar irradiated water splitting in photocatalytic materials with the future prospect of Non-linear Poisson
Boltzmann Solver development in order to treat the solid-liquid interface for the heterogenous catalytic
mechanism. The relevant exploration of novel 2D materials [1 - 4] and their applications in such catalytic
mechanism, that consists of Hydrogen Evolution Reaction (HER) and Oxygen Evolution Reaction (OER),
from a DFT based theoretical perspective. In the next part of my talk, the working principles behind the next
generation Hybrid Perovskites Solar Cells [5 - 7] would be presented in connection to the High-throughput
Screening based Rational Design of highly efficient and stable Photovoltaic materials. Our recent finding on
Rashba-Dresselhaus effect in mixed phase hybrid perovskite solar cell with 22.1% efficiency would also be
highlighted in this respect. The final part of the talk would be devoted to the fundamental understanding of
our recently developed interface [8] between Hybrid Eigen-vector Following (EF) formalism and DFT to
predict the Transition Pathway without the prior knowledge of adjacent minima. This 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. I would conclude my talk with the implication of our developed
interface to envisage ion migration corresponding to the structural phase transformation in polyanionic
cathode materials [9, 10] and the next generation Solar Thermal Fuels.
References:
1. D. Saraf, S. Chakraborty* et al.Nano Energy, 49, 283 (2018).
2. A. Banerjee, S. Chakraborty* et al. ACS Applied Energy Materials, 1, 3571 (2018).
3. C. J. Rupp, S. Chakraborty* et al. ACS Applied Materials and Interfaces, 8, 1536 (2016).
4. A. Guha,.., S. Chakraborty* et al. ACS Catalysis, 8, 6636 (2018).
5. S. Chakraborty* et al., ACS Energy Letters - Perspective, 2, 837 (2017).
6. A. Banerjee, S. Chakraborty* et al. J. Mater. Chem. A, 5, 18561 (2017).
7. S. Krishnamurthy,.., S. Chakraborty* et al, Advanced. Optical Materials, 6, 1800751 (2018).
8. I. D. Seymour, S. Chakraborty et al, Chemistry of Materials, 27, 5550 (2015).
9. W. Teeraphat, P. Barpanda, R. Ahuja, S. Chakraborty*, J. Mater. Chem. A, 5, 21726 (2017).
10. W. Teeraphat, J. Thienspert, S. Chakraborty*, R. Ahuja, Nano Energy, 55, 123 (2018). |