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



     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)


    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)


     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. Pandiselvi D since Jan-2020
2 Ms. Kiruthika S since Aug-2020
3 Ms. Durga M since Feb-2022
4 Mrs. Sonia Das since Feb-2023
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


Major R&D Project

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


Recent Publications

  1. P Durairaj, K Samuthirapandi, S Sarkar*, A First-Principles Investigation of Structure-Luminescence Activity of Donor–Acceptor–Donor Organic Triad. Journal of Physical Chemistry A, 127, 15, 3330–3338, (2023).
  2. 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).
  3. 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. Journal of Physical Chemistry C, 127, 2430–2439, (2023).
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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. Journal of Physical Chemistry C, 125, 13493-13500, (2021).
  9. M. Kar, S. Sarkar and P. Sarkar. Highly Efficient Inorganic-Organic Heterojunction Solar Cells Based on Polymer and CdX (X = Se, Te) Quantum Dots: An Insight from a Theoretical Study. Journal of Physical Chemistry C, 124, 11350-11357, (2020).
  10. A. Pramanik, S. Sarkar and P. Sarkar. Charge transport through nanocontacts. Chemical Modelling, RSC Publications, 15, 70-130, (2020) (invited book chapter).
  11. S. Sarkar, J. D. Protasiewicz and B. D. Dunietz. Controlling the Emissive Activity in Heterocyclic Systems Bearing C=P Bonds.  Journal of Physical Chemistry Letters, 9, 3567-3572, (2018).
  12. B. Maiti, A. Schubert, S. Sarkar, S. Bhandari, K. Wang, Z. Li, E. Geva, R. J. Twieg, and B. D. Dunietz. Enhancing Charge Mobilities in Organic Semiconductors by Selective Fluorination: A Design Approach Based on a Quantum Mechanical Perspective. Chemical Science, 8, 6947-6953, (2017).


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