Debalaya Sarker

1. Title: Theoretical study of electronic structure, defects and polarons in perovskites, and their influence on catalytic performance.

Description: We study the electronic structure of doped perovskite oxides using ab initio methods, namely density-functional theory. In particular, the research focuses on Ni- and Fe-based Ruddlesden-Popper phases, in relation to their exceptional catalytic performance in urea oxidation and oxygen evolution reaction. The project is in collaboration with Keith Stevenson’s group.


2. Title: Thermodynamics of alkali metal doped zeolites.

Description: The distribution of alkali metal atoms inside zeolite pores/cavities/channels is investigated from DFT based first-principles calculations. The realistic temperature and pressure effects are being investigated from ab-initio thermodynamics to understand the catalytic active sites inside zeolite pores.

12. T Ren, Z Han, P Ying, X Li, X Li, X Lin, Debalaya Sarker, J Cui; “Manipulating Localized Vibrations of Interstitial Te for Ultra-High Thermoelectric Efficiency in p-Type Cu–In–Te Systems”. ACS Appl. Mater. Interfaces. 11, 32192 (2019).

11. ST Nishanthi, A Baruah, K K Yadav, Debalaya Sarker, S Ghosh, A K Ganguli, M Jha;  “New low temperature environmental friendly process for the synthesis of tetragonal MoO2 and its field emission properties”. Appl. Surf. Sci. 467, 1148 (2019).

10. M Li, Y Luo, G Cai, X Li, X Li, Z Han, X Lin, Debalaya Sarker, J Cui;  “Realizing high thermoelectric performance in Cu2Te alloyed Cu1.15In2.29Te4”. J. Mater. Chem. A 7, 2370 (2019).

9. S Saini, Debalaya Sarker, P Basera, S V Levchenko, L M Ghiringhelli, S Bhattacharya; “Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures”. J. Phys. Chem. C 122, 16788 (2018).

8. Debalaya Sarker, S Bhattacharya “Elucidating the role of defects in regulating charge- states and conduction in CH3NH3Pb1-x-ySnx☐yI3” (arXiv preprint arXiv:1704.03221).

7. Debalaya Sarker, S Bhattacharya, H Kumar, P Srivastava and S Ghosh ; “Evidence of local structural influence on the shape driven magnetic anisotropy in electronically excited Ni nanoparticles embedded in SiO2 matrix”. Sci. Rep. 8, 1040 (2018).

6. Debalaya Sarker, S Bhattacharya, S Ghosh and P Srivastava; “ Micro-structural origin of elongation in swift heavy ion irradiated Ni nanoparticles: A combined EXAFS and DFT study”. Acta Materialia 121, 37 (2017).

5. Debalaya Sarker, S Bhattacharya, S Ghosh and P Srivastava; “ Triggering of spin- flipping modulated exchange bias in FeCo nanoparticles by high electronic excitation”. Sci. Rep. 6, 39292 (2016).

4. Debalaya Sarker, S. Bhattacharya, R. D. Rodriguez, E. Sheremet, D. Kabiraj, D. K. Avasthi, D. R. T. Zahn, H. Schmidt, P. Srivastava and S. Ghosh; “Unraveling the origin of enhanced field emission from irradiated FeCo-SiO2 nanocomposites : A combined experimental and first-principles based study.” ACS Appl. Mater. Interfaces, 8, 4994 (2016).

3. Debalaya Sarker, S. Ghosh and P. Srivastava: “Spectral weight shift in the valence band density of states and concurrent increase in field emission by hydrogenation of FeCo–SiO2 nanocomposites”. RSC Adv. 5, 63377 (2015).

2. Debalaya Sarker, S Ghosh, D Kabiraj, D K Avasthi, Antonella Iadecola, Sarathlal K Vayalil, P Srivastava: “Electronic excitation induced structural modification of FeCo nanoparticles embedded in silica matrix.” Mater. Res. Express 1, 035017 (2014).

1. Debalaya Sarker, H. Kumar, R. Patra, D. Kabiraj, D. K. Avasthi, Sarathlal K. Vayalil, S. V. Roth, P. Srivastava, S. Ghosh: “Enhancement in field emission current density of Ni nanoparticles embedded in thin silica matrix by swift heavy ion irradiation”. J. Appl. Phys. 115, 174304 (2014).


Max Planck Postdoctoral fellow at Fritz Haber Institute, Berlin (August 2017 to July 2019)

PhD in Physics, Indian Institute of Technology Delhi, India (August 2017)

Masters of Science (Physics), Jadavpur University, India (2011)

Bachelor of Science (Physics), Jadavpur University, India (2009)

Experimental Material Science

Computational Material Science

  1. Silver Poster Award, Computational Material Excellence Program, Skoltech, Moscow, September 2019.
  2. Winner of prestigious AVS Nellie Yeoh Whetten Award (National graduate student award) by American Vacuum Society, in AVS 63rd International Symposium & Exhibition, Nashville, Tennessee, USA from November 6-11, 2016.
  3. Winner of Applied Surface Science Division Student Award by American Vacuum Society, in AVS 63rd International Symposium & Exhibition, Nashville, Tennessee, USA from November 6-11, 2016
  4. Nominated for best graduate student award by European Materials Research Society in EMRS spring meeting, Lille, France, May 2-6 2016.
  5. Best graduate student oral presentation in Research Scholars’ Day at IIT Delhi 2016.
  6. Nominated for Paul Drude Medal oral talk at WSE 2015, March 2015, University of Twente, The Netherlands.
  7. Best Poster award in Swift Heavy Ions in Materials Engineering and Characterizations (SHIMEC) 2014, October 2014, New Delhi, India.