29 citations · 123 across the 11 of their papers we have counts for
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Rational Design of Low-Dimensional Hybrid Organic/Inorganic Interfaces for Enhanced Second-Harmonic Generation
Michele Guerrini, Muhammad Sufyan Ramzan, Caterina Cocchi
Hybrid interfaces formed by push-pull organic molecules physisorbed on two-dimensional (2D) semiconductors provide a structurally tunable platform for engineering second-harmonic g…
Ultrafast Photoexcitation of Semiconducting Photocathode Materials
Hilde Bellersen, Michele Guerrini, Caterina Cocchi
Cs-based semiconductors like and are currently used as photocathodes in particle accelerators. Their performance as electron sources critically…
Modeling the electronic structure of organic materials: A solid-state physicist's perspective
Caterina Cocchi, Michele Guerrini, Jannis Krumland +2
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The com…
Polarization Resolved Optical Excitation of Charge-Transfer Excitons in PEN:PFP Co-Crystalline Films: Limits of Non-Periodic Modelling
Darius Günder, Ana M. Valencia, Michele Guerrini +3
Charge-transfer excitons (CTX) at organic donor/acceptor interfaces are considered important intermediates for charge separation in photovoltaic devices. Crystalline model systems…
Long-Range Order Promotes Charge-Transfer Excitations in Donor/Acceptor Co-Crystals
Michele Guerrini, Ana M. Valencia, Caterina Cocchi
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crysta…
Electronic and Optical Properties of Protonated Triazine Derivatives
Michele Guerrini, Enrique Delgado Aznar, Caterina Cocchi
The peculiar electronic and optical properties of covalent organic frameworks (COFs) are largely determined by protonation, a ubiquitous phenomenon in the solution environment in w…
Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate
Michele Guerrini, Arrigo Calzolari, Daniele Varsano +1
The definition of plasmon at the microscopic scale is far from being understood. Yet, it is very important to recognize plasmonic features in optical excitations, as they can inspi…
Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates
Michele Guerrini, Caterina Cocchi, Arrigo Calzolari +2
In a first-principles study based on density functional theory and many-body perturbation theory, we address the interplay between intra- and intermolecular interactions in a J-agg…
Solid-State Effects on the Optical Excitation of Push-Pull Molecular J-Aggregates by First-Principles Simulations
Michele Guerrini, Arrigo Calzolari, Stefano Corni
J-aggregates are a class of low-dimensional molecular crystals which display enhanced interaction with light. These systems show interesting optical properties as an intense and na…