About Me

I completed my bachelor’s degree in Chemistry from St.Xavier's College, Kolkata in 2016. I joined IISER Bhopal as an MS-PhD student in 2016 and completed my Master's in Chemistry in May 2019. Currently, I am working as a graduate student in ab initio theory group at IISER Bhopal.

Research Interest

My thesis work involves unraveling the nature and mechanisms of temperature and pressure induced phenomena observed in hydrogen bonded systems by using ab initio molecular dynamics simulations. One of the projects is aimed at providing critical understanding of the nature of different pressure and temperature induced structural phases in organic-inorganic hybrid perovskites (MAPbBr3 , MAPbI3 , FAPbBr3 etc.) which have immense potential to be used as solar energy materials. We are specifically interested in the role played by the coupling between rotations of the organic cation and distortions in the inorganic lattice in stabilising different phases under different conditions. In this context, I am also interested in the origin of ferroelectricity in some phases of these types of materials.

In another work, we have been able to predict polymerisation of solid acrylamide under high pressure. We have shown the importance of hydrogen bonding network, which responds to pressure anisotropically, setting the stage for the topochemical polymerisation of acrylamide. The effect of kinetics also plays important roles as rapid compression could lead to different polymeric structures. Currently we are investigating these possibilities using ab initio molecular dynamics in the NPT ensemble.

Some other projects I am working on include probing the mechanism of negative linear compressibility (NLC) and negative thermal expansion (NTE) in materials.

Things I Can Do

Skill Set

  • Python, Fortran90, LaTeX, Matlab, Quantum Espresso, VASP, CP2K
  • GnuPlot, Xmgrace, Vesta, Molden, ChemDraw, Zotero
  • Read books and stuff
  • Drink much coffee
  • Philosophy, Politics and Soccer
  • Teaching

Contact Me

Email: sayan16@iiserb.ac.in