Social Link

Welcome! To DISCERE

We work in inter-disciplinary areas of condensed matter physics with broad research interest in first principles based simulation of designing new materials and understanding their properties using state-of-the-art density functional theory (DFT). We predict properties of materials by integrating different level of theories and validate our prediction using the highest level of theoretical approaches within the DFT frame work or by comparing with experimental data (if available). Most of the materials we design have significant impact in materials science.

In short, we aim at developing theoretical methods that allow us in understanding general rules of a given problem in materials science. We solve the problem by including electronic correlation effects by combining DFT with advanced quantum mechanical manybody perturbative approaches (eg. GW, BSE, RPA etc.). In order to capture the effect at finite temperature and pressure, we employ the ab initio atomistic thermodynamics and beyond approaches. For more details kindly refer to our Research and Publication to get some idea of the respective fields that we have explored so far.

With best regards
Saswata Bhattacharya
Associate Professor, Dept. of Physics
Indian Institute of Technology Delhi

Recent Updates

  • A great JPCL to start the year! Heartiest congratulations to Sajjan.
  • Deepika has moved to Berlin to start her postdoctoral studies in Max Born Institute. All the best to her!
  • Deepika has submitted her thesis. Heatiest congratulations!
  • Arunima has accepted the offer for postdoctoral research from Aalto University, Finland. All the best to her!
  • Manjari has got multiple postdoctoral offers from Europe! Great going!
  • Saswata has received "Early Career Faculty Research Award 2021" from IIT Delhi.
  • Saswata has received "Young Achiever Award" from Dept. of Atomic Energy, BARC in 65th DAE SSPS 2021.

Selected Recent Publications from the Group

"Chalcogenide Perovskites (ABS3; A=Ba, Ca, Sr, and B=Hf, Sn): An Emerging Class of Semiconductors for Optoelectronics"
P. Basera, S. Bhattacharya
J. Phys. Chem. Lett. 13, 6439 (2022)

"Origin of Rashba Spin-splitting and Strain Tunability in Ferroelectric Bulk CsPbF3"
P. Bhumla, D. Gill, S. Sheoran, S. Bhattacharya
J. Phys. Chem. Lett. 12, 9539 (2021)

"Exploring Exciton and Polaron Dominated Photo-physical Phenomena in Ban+1ZrnS3n+1 (n=[1,3]) Ruddlesden-Popper Phases from Manybody Perturbation Theory"
D. Gill, A. Singh, M. Jain, S. Bhattacharya
J. Phys. Chem. Lett. 12, 6698 (2021)

"Optoelectronic Properties of Chalcogenide Perovskites from Manybody Perturbation Theory"
M. Kumar, A. Singh, D. Gill, S. Bhattacharya
J. Phys. Chem. Lett. 12, 5301 (2021)

"Capturing excitonic and polaronic effects in lead iodide perovskites from many-body perturbation theory"
P. Basera, A. Singh, D. Gill, S. Bhattacharya
J. Mater. Chem. C 9, 17113 (2021)

"Theoretical Insights of Excitonic Effect in Lead Bromide Perovskites"
M. Jain, D. Gill, P. Bhumla, P. Basera, S. Bhattacharya
Appl. Phys. Lett. 118, 192103 (2021)

"MoS2 and Janus (MoSSe) Based 2D van der Waals Heterostructures: Emerging Direct Z-scheme Photocatalysts"
A. Singh, M. Jain, S. Bhattacharya
Nanoscale Adv. 3, 2837 (2021)

"Sublattice Mixing in Cs2AgInCl6 for Enhanced Optical Properties from First-principles"
M. Kumar, M. Jain, A. Singh, S. Bhattacharya
Appl. Phys. Lett. 118, 021901 (2021)

"Theoretical Insights into C−H Bond Activation of Methane by Transition Metal Clusters: The Role of Anharmonic Effects"
P. Bhumla, M. Kumar, S. Bhattacharya
Nanoscale Adv. 3, 575 (2021)

"Understanding the Role of Sn Substitution and Pb-Vacancy in Enhancing the Stability of CH(NH2)2Pb1−X−YSnXVacYBr3: A hybrid Density Functional Approach"
M. Jain, A. Singh, P. Basera, M. Kumar, S. Bhattacharya
J. Mater. Chem. C 8, 10362 (2020)

"Reducing Lead-toxicity in MAPbI3: Why Sn Substitution Should be Preferred to Pb Vacancy for Optimum Solar Cell Efficiency"
P. Basera, M. Kumar, S. Saini, S. Bhattacharya
Phys. Rev. B 101, 054108 (2020)

"Self Energy and Excitonic Effect in (Un)Doped TiO2 Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties"
P. Basera, S. Saini, S. Bhattacharya
J. Mater. Chem. C 7, 14284 (2019)