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Theoretical and Computational Organic Opto-electronics Group

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Research Illustration

Our group studies how low-lying electronic energy levels, especially in conjugated systems affect opto-electronic performance. By analyzing the alignment of frontier orbitals like HOMO and LUMO, we can predict how molecules absorb and emit light, and how they conduct charge.

We also examine current-voltage (I-V) behavior in molecular junctions and thin films to evaluate their electrical performance. These measurements reveal charge transport properties, rectification effects, and injection barriers.

In addition, we explore how isotropic pressure affects the electronic band structure of various materials offering insights into flexible electronics and pressure-sensitive technologies.

Presentations & Posters

Explore our recent conference contributions, poster sessions, and invited talks.

  • Poster: Theoretical Investigation of Covalently linked DPH dimers as Potential intramolecular singlet fission chromophores – Trombay Symposium of Radiation and Photochemistry, BARC, Mumbai, 2026
  • Poster: Low-lying Energy ordering of singlet and triplet excited states in s-indacene, Pentalene, Cyclobutadiene derivatives in Singlet Fission –Trombay Symposium of Radiation and Photochemistry, BARC, Mumbai, 2026
  • Poster: Theoretical Investigation of Covalently linked DPH dimers as Potential intramolecular singlet fission chromophores – Theoretical Chemistry Symposium, IIT Bombay, 2025
  • Poster: Low-lying excited states of CPPs and Cyclacene: A SDMRG study with periodic boundary condition – Theoretical Chemistry Symposium, IIT Bombay, 2025
  • Presentation: Low-lying excited states of organic conjugated sytems within the DMRG method – Special talk on Women's Day, 2025
  • Poster: Charge Transport in cyclic Thiophene Systems – SophyC-Kolkata Chapter, 2025
  • Presentation: Intra-Molecular Singlet Fission in DPH dimers – DCS-Day, 2025
  • Poster: Low-lying excited states in cyclic conjugated Systems – PCAMC, 2025

Join Our Group

We welcome motivated students and researchers to be part of our team. Explore opportunities for PhD or project positions.

📧 Email us at: tcooeg25@gmail.com

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