Computational Roadmap of Hybrid Perovskites Materials: Insight from Piezochromism and Rashba Effect
Sudip Chakraborty a
a Indian Institute of Technology Indore, India
Proceedings of Online Conference on Perovskites for Energy Harvesting: From Fundamentals to Devices (PERENHAR)
Online, Spain, 2020 November 19th - 20th
Organizers: Dinesh Kabra, Sandheep Ravishankar, Angshuman Nag and Priya Mahadevan
Invited Speaker, Sudip Chakraborty, presentation 054
Publication date: 2nd November 2020

In this talk, I would start with the brief introduction of first principles electronic structure calculations within the framework of Density Functional Theory (DFT) in hybrid perovskite materials, and how it could be connected to the Computational High-throughput Screening for achieving highly efficient and stable solar cell materials [1, 2]. Next, I will be talking about the fundamentals and possible implications of Rashba phenomena hybrid perovskite materials [3]. The rest of the talk would be devoted to the theoretical understanding of piezochromism in lead free metal chalcogenide perovskites. Hydrostatic pressure is an effective tool, which can give rise to novel crystal structures and physical properties, while it has proven to be an alternative to chemical pressure [4]. Therefore new functional materials with intriguing properties can be designed by exerting external pressure. We have recently [5] envisaged the structural, electronic and optical properties under the influence of hydrostatic pressure along with the effective mass evolution of the charge carriers. This work elucidates the effects of pressure on the sensitive tuning piezochromism in zirconium based chalcogenide perovskites.




1 - Sudip Chakraborty* et al. ACS Energy Letters, 2, 837 (2017).

2 - H. Arfin, J. Kaur, T. Sheikh, Sudip Chakraborty*, Angshuman Nag*, Angewandte Chemie, 59, 11307 (2020).

3 - Sudip Chakraborty*, M. K. Nazeeruddin*, Submitted (2020)

4 - H. Banerjee, Sudip Chakraborty*, M. K. Nazeeruddin*, Submitted (2020)

5 - A. Majumdar, A. Adeleke, Sudip Chakraborty* et al. Journal of Materials Chemistry C, in press (2020)

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