Donor/acceptor interfaces in organic and hybrid materials for photovoltaics: Insight from first-principles calculations
Donor/acceptor interfaces are ubiquitous building blocks of organic and hybrid materials for optoelectronic and photovoltaic applications. In-depth understanding of their electronic and optical characteristics is therefore essential to gain full control on their structure and properties. First-principles methods such as (time-dependent) density-functional theory  and many-body perturbation theory  offer an ideal trade-off between accuracy and numerical complexity to complement experiments in the study of these systems. In this talk, I will analyze electronic and optical response of doped organic semiconductors [3-5] in relation with experiments [6-8]. I will also discuss the earliest stage of formation of coherently driven optical transitions in a prototypical hybrid inorganic/organic interface, focusing on the critical role of electron-vibrational coupling and on its influence on the charge-transfer mechanisms .
 J. Krumland, A. M. Valencia, S. Pittalis, C. A. Rozzi, and C. Cocchi, J. Chem. Phys. 153, 054106 (2020).
 C. Cocchi and C. Draxl, Phys. Rev. B 92, 205126 (2015)
 A. M. Valencia and C. Cocchi, J. Phys. Chem. C 123, 9617 (2019)
 A. M. Valencia, M. Guerrini, and C. Cocchi, Phys. Chem. Chem. Phys. 22, 3527 (2020).
 R. Schier, A. M. Valencia, and C. Cocchi, J. Phys. Chem. C 124, 14363 (2020).
 A. E. Mansour, D. Lungwitz, T. Schultz, M. Arvind, A. M. Valencia, C. Cocchi, A. Opitz, D. Neher, and N. Koch, J. Chem. Mater. C 8, 2870 (2020).
 M. Arvind, C. E. Tait, M. Guerrini, J. Krumland, A. M. Valencia, C. Cocchi, A. E. Mansour, N. Koch, S. Barlow, S. R. Marder, J. Behrends, and D. Neher, J. Phys. Chem. B 124, 7694 (2020).
 C. P. Theurer, A. M. Valencia, J. Hausch, C. Zeiser, V. Sivanesan, C. Cocchi, P. Tegeder, and K. Broch, J. Phys. Chem. C 125, 6313 (2021).
 M. Jacobs, J. Krumland, A. M. Valencia, H. Wang, M. Rossi, and C. Cocchi, Adv. Phys. X 5, 1749883 (2020).
Caterina Cocchi received her PhD in physics from the University of Modena and Reggio Emilia, Italy, in 2012. She moved to Germany in 2013, first as post-doctoral scientist and then, from April 2017, as Junior Professor for “Theory of excitations in low dimensional systems” at the Physics Department of the Humboldt-Universität zu Berlin. Since April 2020 she is full professor of “Theoretical solid state physics” at the University of Oldenburg.