Capabilities include:

• First principles simulations of carbon nanotubes, semiconductor quantum dots, and hybrid perovskites.
• Band structure, electronic excitations, and interactions with light.
• Electron-phonon coupling and ab initio molecular dynamics
• Commercial, open source, and home-made codes.

Contact: Sergei Tretiak

Research Highlights:
Controlling Defect-State Photophysics in Covalently Functionalized Single-Walled Carbon Nanotubes
Gifford, B. J.; Kilina, S.; Htoon, H.; Doorn, S. K.; Tretiak, S. Accounts of Chemical Research 2020, 53 (9), 1791–1801. doi.org/10.1021/acs.accounts.0c00210

Advances and Promises of Layered Halide Hybrid Perovskites Semiconductors
Pedesseau, L.; Sapori, D.; Traore, B.; Robles, R.; Fang, H.-H.; Loi, M. A.; Tsai, H.; Nie, W.; Blancon, J.-C.; Neukirch, A.; Tretiak, S.; Mohite, A. D.; Katan, C.; Even, J.; Kepenekian, M. ACS Nano 2016, 10 (11), 9776–9786. doi.org/10.1021/acsnano.6b05944

Nature of Electronic Excitations in Small Non-stoichiometric Quantum Dots
Bhati, M.; Ivanov, S. A.; Senftle, T. P.; Tretiak, S.; Ghosh, D. Journal of Materials Chemistry A 2022, 10 (10), 5212–5220. doi.org/10.1039/D1TA07983B