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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

  • Saswata has been awarded "Young Achiever Award" in DAE Solidstate Physics Symposium 2021.
  • Pooja's paper is accepted in JMCC. Awesome!
  • Preeti's work is recognized as best poster award in DAE Theoretical Chemistry symposium. Heartiest congratulations!
  • Congrats Preeti for the recent JPCL. Third JPCL in a row from our group this year. Awesome!
  • Congrats Deepika for the recent JPCL. Back to back JPCL from our group this year. Awesome!
  • Congrats Manish for the recent JPCL. You have finally made it. Awesome!
  • Congrats Preeti! First Chem. Mater. from the group! Proud moment for all of us.
  • Congrats Manjari! Well deserved Appl. Phys. Lett. Great going!
  • Congrats Arunima! Well deserved Nanoscale Adv.! Great start in the field of vdW heterostructures!

Selected Recent Publications from the Group

"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)

"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)

"Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO2)n for Photocatalysis"
S. Saini, P. Basera, M. Kumar, P. Bhumla, S. Bhattacharya
J. Phys. Mater. 4, 015001 (2020)

"Insights into enhanced stability and activity of silica modified SiC supported iron oxide catalyst in sulfuric acid decomposition"
S. Pathak, S. Saini, K. Kondamudi, S. Upadhyayula, S. Bhattacharya
Applied Catalysis B: Environmental 284, 119613 (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)

"Unraveling the Role of Vacancies in the potentially Promising Thermoelectric Clathrates Ba8ZnxGe46−x−yy"
A. Bhattacharya*, S. Bhattacharya
Phys. Rev. B 94, 094305 (2016)

"Exploring N-Rich Phases in LixNy Clusters for Hydrogen Storage at Nano-Scale"
A. Bhattacharya, S. Bhattacharya
J. Phys. Chem. Lett., 6, 3726 (2015)