Dr. Oleg Prezhdo, Chemistry and Chemical Biology

Name:

Dr. Oleg Prezhdo

Title:

Professor

Department:

Chemistry and Chemical Biology

Describe your research in about 200 words.

We study excited state and non-equilibrium processes in molecular, nanoscale and condensed phase systems. The research efforts comprise a coherent and unique combination of formal work and large-scale computer simulations, aiming to provide quantitative and qualitative explanations of experimental observations and puzzles, and to suggest new experiments. Our advances in non-adiabatic molecular dynamics and time-dependent density functional theory enable modeling quantum dynamics in a broad range of topical materials. We use modern machine learning tools to accelerate the simulations and analyze results. We studied charge carrier dynamics in semiconductor quantum dots, rationalized the absence of the phonon-bottleneck, and demonstrated a new mechanism of multiple exciton generation. We demonstrated the new, Auger-assisted charge transfer mechanism, which is common in nanoscale materials, because they exhibit both significant excitonic interaction and high densities of states. While investigating plasmonic properties of metal nanoparticles, Prezhdo predicted instantaneous photo-induced charge separation that was confirmed experimentally a year later. We pioneered studies of charge carrier dynamics in hybrid organic-inorganic perovskites that are one of the most promising solar cell materials. We pay particular attention to realistic aspects of the materials, including defects, dopants, interfaces, grain boundaries, and non-stoichiometric composition. We also contribute to many other areas, including batteries and supercapacitors, ionic liquids, drug delivery, DNA sequencing, biological catch-binding, atmospheric chemistry, positronic atoms, etc.

What’s the most interesting thing you have learned from a student?

How to use modern AI and Machine Learning tools.