Dr. Sunandan Sarkar

Physical Chemistry and Electronic Structure Modelling Lab (PCESMLab)

Office Address

Department of Chemistry, OJAS Building, Room No. CH-213
National Institute of Technology Tiruchirappalli,
Tiruchirappalli - 620015, Tamil Nadu, INDIA.

Email: ssarkar@nitt.edu,

Office: +91-431-2503633 Mobile: 9153484492

Experience

     Assistant Professor: Department of Chemistry, National Institute of Technology Tiruchirappalli, INDIA (2018 – onwards)

     Postdoc: Department of Chemistry and Biochemistry, Kent State University, Kent, USA (Supervisor: Prof. Barry D. Dunietz; 2016 – 2018)

     Postdoc: Department of Physical Chemistry, RCPTM, Palacky University, Olomouc, Czech Republic (Supervisor: Prof. Michal Otyepka; 2014 – 2015)

Education

    Ph.D. (2014): Department of Chemistry, Visva-Bharati, Santiniketan, India (Supervisor: Prof. Pranab Sarkar)

    (Area of Research: Physical Chemistry, Theoretical and Computational Chemistry, Electronic Structure of Materials)

    M.Sc. (2008): Department of Chemistry, Visva-Bharati, Santiniketan, India (Spcl: Physical Chemistry)

    B. Sc. (2006): Department of Chemistry, Visva-Bharati, Santiniketan, India (Chemistry(H), Mathematics, Physics)

Awards

     Best Poster Award: ICANN-2011, Department of Physics and Center for Nanotechnology, IIT Guwahati (2011)

     Senior Research Fellowship: Council of Scientific and Industrial Research (2011)

     Junior Research Fellowship: Council of Scientific and Industrial Research (2008)

     Lecturership Award: CSIR-UGC Conducted National Eligibility Test (2008)

Theory Courses Taught

  • CH605 (MSc: Quantum Chemistry); July-2018
  • CH617 (MSc: Photochemistry, Surface Chemistry); July-2018
  • CLPC11 (BTech Chemical: Reaction Kinetics, Phase Equilibria, Conductance); July-2018
  • CH606 (MSc: Electrochemistry, Chemical Kinetics); Jan-2019
  • CHIR12 (BTech Mechanical: Physical Chemistry); Jan-2019
  • CH605 (MSc: Quantum Chemistry and Group Theory); July-2019
  • CHIR11 (BTech Civil: General Chemistry); July-2019
  • CH631 (MSc: Electronic Structure Methods ...); Jan-2020
  • CHIR11 (BTech ECE: General Chemistry); Jan-2020
  • CH617 (MSc: Statistical Thermodynamics, Photochemistry, Surface Chemistry); July-2020
  • CHIR11 (BTech Production: General Chemistry); July-2020
  • CH631 (MSc: Electronic Structure Methods ...); Jan-2021
  • CHMI20 (BTech: Nanoscience and Technology); July-2021
  • CHIR11 (BTech Civil: General Chemistry); July-2021
  • CHMI15 (BTech: Principles of Computational Chemistry…); Jan-2022
  • CH617 (MSc: Statistical Thermodynamics, Photochemistry, Surface Chemistry); July-2022
  • CHIR11 (BTech Civil: General Chemistry); July-2022

Course Development

   A new course, CH631 (Electronic Structure Methods for Molecular and Solid State Systems) was developed in BoS-2019 for M.Sc. and Ph.D. 

Workshop/Symposium Organized

   An International E-workshop on "Electronic Structure Theory and Applications to Chemical Systems" was organized on 2-6 November 2020.

   Student’s Symposium Horizon-22 on Theme: “Nanostructures – Immense Applications" was organized (online mode) on 24-25 March 2022

Research Interest

  • Electronic, optical and transport properties of semiconductor nanostructures, carbon nanostructures, and related nanoscale systems
  • Computational modeling of functional materials for light-harvesting and light-emitting applications
  • Charge and energy transfer processes in donor-acceptor systems
  • Photophysical properties of π-conjugated organic materials

 

Research Group Members

Current PhD Students
1 Ms. Kiruthika S since Aug-2020
2 Ms. Durga M since Feb-2022
3 Mrs. Sonia Das since Feb-2023
4 Mr. Nagalingam K since Aug-2024

Former PhD Students

1 Dr. Pandiselvi Durairaj Awarded 2026

Former MSc Project Students 

1 Ms. Nirmala 2019
2 Mr. Naveen 2019
3 Mr. Subham 2020
4 Mr. Manjula 2020
5 Mr. Shaurabh 2021
6 Mr. Maharoof 2021
7 Mr. Akash 2022
8 Mr. Pankaj 2022
9 Ms. Neelam 2022
10 Ms. Nandita 2023
11 Mr. Abhinav 2024
12 Ms. Smitanjali 2024
13 Ms. Yamuna 2025
14 Ms. Deepika 2025
15 Mr. Soumayajit 2026
16 Ms. Raghavarshini 2026

Major R&D Project

DST-SERB (Core Research Grant), Duration 2021-2024, Completed

Recent Publications

  1. R. Mandal, K. Samuthirapandi, S. Sarkar*, S. Bhattacharyya*. Accelerated interfacial charge transfer in a hybrid heterostructure made of a carbon-rich carbon nitride@nitrogen-rich carbon nitride composite for photocatalytic solar H2 production. Nanoscale, (2026) (Accepted).
  2. S. Das, P. Durairaj, D. Mukkonathil, S. Sarkar*. Engineering Intersystem Crossing in π-Conjugated Molecules through Heavy-Atom Effects: Computational Design Insights. J. Phys. Chem. A, 130, 6583–6592, (2026).
  3. K. Samuthirapandi, D. Mukkonathil, S. Sarkar*. Computational Insights into Excited State Properties of Donor/Acceptor Composites Featuring Tetrathiafulvalene and Nanographenes. Chem Asian J.,21,e70612, (2026).
  4. K. M. Meghna, M. M. Akhil Kumar, S. Sarkar, V. M. Biju*. A dual-functional 8-hydroxyquinoline fluorescent probe for simultaneous detection of solvent microenvironments and trace water in organic media. Anal. Methods, 18, 372–388 , (2026).
  5. P. Durairaj, S. Das, S. Sarkar*. Strategic functionalization of bromine and nitrogen at the bay region of perylene induces a heavy atom effect and promotes intersystem crossing. Phys. Chem. Chem. Phys., 27, 25053–25061, (2025).
  6. D. Majhi*, N. N. Das, S. Sarkar, M. Chakraborty, S. Velmathi. How Does the Structural Organization of a Cyclic Ammonium Ionic Liquid Differ from That of Acyclic Branched Ammonium Ionic Liquids? J. Phys. Chem. B, 129, 9688–9698, (2025).
  7. S. Ghosh, A. Kumar, S. Kar, P. Durairaj, S. Kumari, S. Sarkar*, A. K. De*, S. Bhattacharyya*. “Symmetry Breaking”-Assisted Distinct Molecular Packing in Self-Assembled Oligothiophenes Leading to Emissive Trap States and Enhanced Photocatalytic Solar H2 Production. J. Phys. Chem. Lett.,16, 9906-9916, (2025).
  8. G. Nataraj, D. Bansal, R. Chandran, S. Sarkar, M. K. Das, S. Chaudhuri*. CBr4 as an Efficient Halogen Bond Donor Catalyst in Pictet–Spengler Cyclizations: A Metal-Free Approach to the Synthesis of Benzazepinoindoles and Tetrahydro-β-carbolines. Chem Asian J., e70280, (2025).
  9. P. Durairaj, D. Mukkonathil, S. Sarkar*, Heavy Atom at Bay of Perylene Significantly Improves Intersystem Crossing. J. Phys. Chem. A, 128, 47, 10193–10201, (2024).
  10. K. Samuthirapandi, P. Durairaj, S. Sarkar*, Interfacial Charge Transfer in Photoexcited QD-Molecule Composite of Tetrahedral CdSe Quantum Dot Coupled with Carbazole. ACS Appl. Mater. Interfaces, 6, 24, 31045–31055, (2024).
  11. A. Sury, K. Samuthirapandi, S. Ghosh, S. Kar, S. Sarkar*, B. Kommula*, S. Bhattacharyya*, Controlled Self-Assembly of Zn-Tetraphenylporphyrins for Efficient Photocatalytic Solar H2 Production and Simultaneous Organic Transformation to Valuable Chemicals. ChemPhotoChem, 8, e202400105, (2024).
  12. P Durairaj, K Samuthirapandi, S Sarkar*, A First-Principles Investigation of Structure-Luminescence Activity of Donor–Acceptor–Donor Organic Triad. J. Phys. Chem. A, 127, 15, 3330–3338, (2023).
  13. A. Ravindran NE, M. Yadav, M. M. Tamizh, N. Bhuvanesh, S. Sarkar, R. Karvembu*, Solvent-Free Synthesis of Substituted Benzimidazoles and Quinazolinones via Acceptorless Dehydrogenative Coupling Using Ferrocene-Hydrazone-Based Ru(II)-p–cymene Catalysts. Asian J. Org. Chem., 12, e202200675, (2023).
  14. S Mandal, P Durairaj, B Kommula, S Sarkar*, S Bhattacharyya*, Switching between Fluorescence and Room Temperature Phosphorescence in Carbon Dots: Key Role of Heteroatom Functionalities. J. Phys. Chem. C, 127, 2430–2439, (2023).
  15. S. Evariste, A. M. Harrison, S. Sarkar, A. L. Rheingold, B. D. Dunietz, J. W. Heinicke, E. D. Rosario, S. Yoon, T. S. Teets, J. D. Protasiewicz*, Luminescent 1H-1,3-benzazaphospholes. RSC Advances, 13, 594-601, (2023).
  16. B. Kommula, P. Durairaj, S. Mishra, S. Kar, A. Sury, A. Kumar, A K De*, S. Sarkar*, S. Bhattacharyya*, Self-Assembled Oligothiophenes for Photocatalytic Hydrogen Production and Simultaneous Organic Transformation. ACS Applied Nano Materials, 5, 14746–14758, (2022).
  17. S. Sarkar, Computational design of a nanoconjugate model of pyrene-linked CdTe quantum dot for the detection of trinitrotoluene. Computational and Theoretical Chemistry, 1211, 113681, (2022).
  18. S. Sarkar, P. Durairaj, J. D. Protasiewicz, B. D. Dunietz. Enhancing fluorescence and lowering the optical gap through C=P doping of a π-conjugated molecular backbone: A computational-based design approach.  Journal of Photochemistry and Photobiology, 8, 100089, (2021).
  19. S. Bhandari, S. Sarkar, A. Schubert, A. Yamada, J. Payne, M. Ptaszek, E. Geva, and B. D. Dunietz*. Intersystem Crossing in Tetrapyrrolic Macrocycles. A First-Principles Analysis. J. Phys. Chem. C, 125, 13493-13500, (2021).

Full List of Publications: Please Visit Google Scholar ( https://scholar.google.co.in/citations?user=yMeMzLQAAAAJ&hl=en )