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O: Fachverband Oberflächenphysik

O 78: Focus Session: Ultrafast Processes in Organic Semiconductors and Perovskites I (joint session O/CPP)

O 78.4: Topical Talk

Thursday, March 21, 2024, 11:30–12:00, MA 004

Ultrafast charge-transfer dynamics in organic and hybrid interfaces from first principles — •Caterina Cocchi — Institut für Physik und CeNaD, Carl von Ossietzky Universität Oldenburg

Charge-transfer dynamics at interfaces in the sub-ps timescale is ruled by complex interplays of electronic and vibrational degrees of freedom. First-principle methods based on real-time time-dependent density functional theory in conjunction with Ehrenfest dynamics offer a practical tool to access and rationalize these phenomena in realistic systems. Considering different organic and hybrid interfaces [1-3], I will discuss the mechanisms ruling charge-transfer dynamics triggered by a resonant pulse. I will illustrate how the intrinsic characteristics of the involved compounds and their mutual interactions affect qualitatively and quantitatively the dynamics of charge carriers in the earliest stages of light-driven coherent excitations. I will highlight methodological aspects that are necessary to reproduce the physics involved [4-6] and point out open issues to be addressed by future developments.

[1] M. Jacobs et al., Adv. Phys. X 5, 1749883 (2020). [2] M. Jacobs et al., ACS Appl. Nano Mater. 5, 5187 (2022). [3] M. Jacobs et al., J. Phys. Chem. A 127, 8794 (2023). [4] J. Krumland et al., J. Chem. Phys. 153, 054106 (2020). [5] J. Krumland et al., Phys. Rev. B 106, 144304 (2022). [6] M. Jacobs et al., arXiv:2311.01776

Keywords: ultrafast dynamics; coherent light-matter couplings; ab initio simulations; interfaces