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SUMMARY:Computational Roadmap of Emerging Materials: Implications of Piezo
 chromism and Rashba Phenomena - Dr Sudip Chakraborty\, Harish-Chandra Rese
 arch Institute Allahabad
DTSTART:20231212T150000Z
DTEND:20231212T160000Z
UID:TALK207967@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:In this presentation\, I would start with the brief introducti
 on of first principles electronic structure calculations in perovskite mat
 erials\, and how it could be connected to the Computational Screening for 
 achieving highly efficient and stable solar cell materials [1-3]. Next\, I
  will be talking about the fundamentals and possible implications of Rashb
 a phenomena in both hybrid and inorganic perovskite materials [4\, 5]. The
  rest of the talk would be devoted to theoretical understanding of piezoch
 romism\, 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. Therefore\, new f
 unctional materials with intriguing properties can be designed by exerting
  external pressure and strain. We have also recently [6\, 7] envisaged the
  electronic\, optical and catalytic properties under the influence of exte
 rnal strain along with the evolution of charge carrier recombination havin
 g repercussion on the catalytic activity\, mostly hydrogen evolution react
 ion (HER).\n\nReferences:\n1. S. Chakraborty* et al. ACS Energy Letters\, 
 2\, 837 (2017).\n2. H. Arfin\, J. Kaur\, T. Sheikh\, S. Chakraborty*\, A N
 ag*\, AngewChem\, 59\, 11307 (2020). \n3. N. Livakas...T. Das\, S. Chakrab
 orty\, G. Divitini\, L. Manna JACS\, 145\, 20442 (2023)\n4. Sudip Chakrabo
 rty*\, M. Nazeeruddin*\, J.Phys.Chem. Letters\, 12\, 361 (2021)\n5. J. Kau
 r\, Sudip Chakraborty*\, ACS Applied Energy Materials\, 5\, 5579 (2022)\n6
 . Manasa G.\, M. Nazeeruddin*\, S. Chakraborty*\, Appl. Phys. Reviews\, 8\
 , 041309 (2021)\n7. H. Banerjee\, J. Kaur\, M. Nazeeruddin*\, S. Chakrabor
 ty*\, Materials Today\, 60\, 183 (2022)\n
LOCATION:Unilever Lecture Theatre\,  Department of Chemistry
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