Dr. Bernardi is developing and applying quantum mechanical calculations to study the dynamics of electrons and excited states in materials.  His research combines theory and ab initiocomputational tools based on density functional theory and related excited state methods. Employing massively parallel computational algorithms and using the structure of the material as the only input, his calculations aim to understand energy in materials with Angstrom space and femtosecond time resolutions.  Applications of this research include novel materials and approaches for energy conversion, as well as optoelectronics and ultrafast spectroscopy.

In JCAP, Dr. Bernardi is studying charge transport in oxides of interest for photocatalysis.  His involvement further aims to:  1) understand ultrafast carrier dynamics and connect results with time-resolved optical experiments within JCAP, and 2) study the role of excited states in photocatalysis.


Selected Publications

Lee, N.-E., Zhou, J.-J., Agapito, L. A., Bernardi, M. Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal. Physical Review B, 97, 115203, DOI: https://doi.org/10.1103/PhysRevB.97.115203 (2018).

Zhou, J.-J., Hellman, O., Bernardi, M. Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles. Phys. Rev. Lett. 121, 226603, https://doi.org/10.1103/PhysRevLett.121.226603 (2018).

Jhalani, V. A., Zhou, J.-J., and Bernardi, M. Ultrafast Hot Carrier Dynamics in GaN and Its Impact on the Efficiency Droop. NanoLetter, 17(8), 5012-5019, DOI: 10.1021/acs.nanolett.7b02212 (2017).

For a complete list of publications, please see JCAP publications page.


Additional Information

Bernardi Group:  http://www.bernardilab.com/