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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 quantum chemistry methods (eg. HF, MP2, CCSD). In order to capture the effect at finite temperature and pressure, we employ the ab initio atomistic thermodynamics and beyond approaches. More detailed description of the respective fields that I have so far explored are available in my Research and Publication link above.

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

Recent Updates

  • Ph.D. VACANCY for December 2020 call = 1. Write to us with CV.
  • Congrats to Preeti for acceptance of her first PhD work in Nanoscale Adv. Awesome!
  • Pooja has submitted her thesis! Heartiest congratulations!
  • Pooja is all set to join CNRS, Institut des sciences chimiques de Rennes, France with a prestigious postdoctoral position.
  • Shikha has defended her PhD thesis. Congrats Dr. Shikha Saini!
  • Congrats to Shikha for publishing back to back in JPMater, ACS AMI, Nanoscale and Appl. Catal. B! Awesome!
  • Shikha is all set to join Aalto University, Helsinki with a prestigious postdoctoral position.
  • We welcome Ankita and Priyanka as the newest members of DISCERE.
  • Congratulations to Pooja for an awesome Pre-PhD seminar.
  • Saswata is been honoured by NASI membership.
  • Congrats to Deepika for acceptance of JPCC as first PhD publication. Great!
  • Congrats to Manjari for hitting JMCC as first PhD publication. Awesome!

Selected Recent Publications from the Group

"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 (2021)

"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*
Appl. Catal., B (Accepted 2020)

"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)

"Enhanced Photoresponse due to Efficient Charge Transfer in 4-Aminothiophenol Functionalized MoSe2−CsPbBr3 Nanohybrids"
Md. S. Hassan, P. Basera, S. Bera, M. Mittal, S. Ray, S. Bhattacharya*, S. Sapra*
ACS Appl. Mater. Interfaces 12, 7317 (2020)

"Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO3"
M. Kumar, P. Basera, S. Saini, S. Bhattacharya*
J. Phys. Chem. C 124, 10272 (2020)

"Understanding the Ionic Diffusivity in (Meta)Stable (Un)Doped Solid State Electrolyte from First-principles: A Case Study of LISICON"
D. Gill, M. Kumar, P. Basera, S. Bhattacharya*
J. Phys. Chem. C 124, 17485 (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)

"Band Gap Engineering in Cs2(NaxAg1−x)BiCl6 Double Perovskite Nanocrystals"
R. Singh, P. Basera, S. Bhattacharya*, S. Sapra*
J. Phys. Chem. Lett. 10, 5173 (2019)

"Theoretical Evidence for Unexpected O-rich Phases at Corners of MgO Surfaces"
S. Bhattacharya*, D. Berger, K. Reuter, L. Ghiringhelli, S. Levchenko*
Phys. Rev. Materials (Rapid Commun.) 1, 071601 (2017)

"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)

"Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO2)n Clusters"
S. Bhattacharya*, B. H. Sonin, C. J. Jumonville, L. M. Ghiringhelli*, N. Marom*
Phys. Rev. B (Rapid Commun.) 91, 241115 (2015)