Title: Computational Roadmap of Emerging Materials: Implications of Piezochromism and Rashba Physics
Speaker: Prof. Sudip Chakraborty, Harish-Chandra Research Institute, Allahabad
Abstract: In this talk, I will start with the brief introduction of first principles electronic structure calculations in perovskite materials, and how it could be connected to the Computational Screening for achieving highly efficient and stable solar cell materials [1, 2]. Next, I will delve into the fundamentals and possible implications of Rashba phenomena in both hybrid and inorganic perovskite materials [3-5]. The electronic and optical properties along with the Rashba splitting and spin texture are systematically observed in noncentrosymmetric one-dimensional zigzag chain structure, (3AMP)BiI 5 within the thermodynamic limit under compression equivalent to 9.6 GPa [4]. Our study successfully reveals the intriguing transition of the electronic band structure from an indirect to a direct band gap phenomenon under compression in addition to an interesting redshift in the optical absorption spectra. The fundamental interplay between structural distortions and the Rashba splitting in the considered one-dimensional system under the influence of compression along with the evolution of spin texture could hold great potential for the pursuit of sustainable energy. The rest of the talk would be devoted to theoretical understanding of piezochromism, where hydrostatic pressure could be employed as an effective tool, giving rise to novel crystal structures and optical properties, while it has proven to be an alternative to chemical pressure [6-7]. Therefore, new functional materials with intriguing properties can be designed by exerting external pressure and strain. I will end my talk touching upon our recent successful endeavour of pre-intercalation mechanism in Li-ion battery, which appeared in Nature Materials [8].
References: 1. S. Chakraborty* et al. ACS Energy Letters, 2, 837 (2017). 2. M. Bodnarchuk….Sudip Chakraborty, A. Guagliardi, G. Rainò, Maksym V Kovalenko, ACS Nano, 18, 5684 (2024) 3. Sudip Chakraborty*, M. Nazeeruddin*, J.Phys.Chem. Letters, 12, 361 (2021) 4. J. Kaur, Sudip Chakraborty*, Physical Review Materials, 8, 055405 (2024) 5. J. Kaur, Sudip Chakraborty*, ACS Applied Energy Materials, 5, 5579 (2022) 6. Manasa G., M. Nazeeruddin*, Sudip Chakraborty*, Applied Physics Reviews, 8, 041309 (2021) 7. H. Banerjee, J. Kaur, M. Nazeeruddin*, S. Chakraborty*, Materials Today, 60, 183 (2022) 8. Y. Luo, J. Handy, T. Das..Sudip Chakraborty*, S. Banerjee*, Nature Materials, in press (2024).