Photoinduced Carrier Dynamics in Energy Materials

Carrier relaxation and energy dissipation following photoexcitation govern ultrafast processes in energy materials such as photocatalysts and solar cells. Using time-dependent density functional theory (TDDFT) and ab initio non-adiabatic molecular dynamics, we investigate non-equilibrium carrier, spin, and energy relaxation dynamics across a range of systems, including photovoltaic and catalytic materials, two-dimensional materials, and heterostructures.

Selected Publications

Zhou, Z., He, J., Frauenheim, T., Prezhdo, O.V., Wang, J., Control of hot carrier cooling in lead halide perovskites by point defects. J. Am. Chem. Soc., 144, 18126-18134, (2022).
Zhou, Z., Wu, Y., He, J., Frauenheim, T., Prezhdo, O.V., Enhancing extraction and suppressing cooling of hot electrons in lead halide perovskites by dipolar surface passivation. J. Am. Chem. Soc., 146, 29905-29912 (2024).
He, J., Li, S., Frauenheim, T., Zhou, Z., Ultrafast laser pulse induced transient ferrimagnetic state and spin relaxation dynamics in two-dimensional antiferromagnets. Nano Lett., 23, 8348-8354 (2023).
Zhou, Z., Zheng, Z., He, J., Wang, J., Prezhdo, O.V. and Frauenheim, T., Ultrafast laser control of antiferromagnetic-ferrimagnetic switching in two-dimensional ferromagnetic semiconductor heterostructures. Nano Letters, 23, 5688-5695 (2023).
Wu, Y., Zheng, F., Guo, S.D., Frauenheim, T., Zhou, Z. and He, J., Laser-Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures. Advanced Science, e15533 (2026)