1. Modulation of charge transfer exciton dynamics in organic semiconductors using different structural arrangementsCristian Soncini, Abhishek Kumar, Federica Bondino, Elena Magnano, Matija Stupar, Barbara Ressel, Giovanni De Ninno, Antonis Papadopoulos, Efthymis Serpetzoglou, Emmanuel Stratakis, Maddalena Pedio, 2023, original scientific article Abstract: In devices based on organic semiconductors, aggregation and inter-molecular interactions play a key role in affecting the photo-physical and dynamical carrier properties of the material, potentially becoming a limiting factor to achieving high efficiency. As a consequence, a detailed understanding of the interplay between the film molecular structure and the material properties is essential to properly
design devices with optimized performance. Here we demonstrate how different molecular structural arrangements modulate the charge transfer (CT) dynamics in cobalt phthalocyanine (CoPc) thin films. By transient absorption spectroscopy and time-resolved photoemission spectroscopy, we study the influence of different CoPc structures on the dynamical electronic properties, the CoPc intra and inter- molecular de-excitation pathways up to 7 ns. We rationalize the ultrafast formation of triplet states in the CoPc through an electron exchange process between the single-occupied Co3dz2 orbital and p orbitals of the macrocycle, which obviate for an energetically unfavourable spin-flip. We found enhanced CT exciton lifetime in the case of the herringbone structure with respect to the brickwork one, possibly explainable by a more efficient CT exciton delocalization along the stacking axis.
Keywords: charge transfer, organic molecules, time resolved spectroscopies
Published in RUNG: 30.06.2023; Views: 2409; Downloads: 8
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2. Solution-processed graphene-nanographene van der Waals heterostructures for photodetectors with efficient and ultralong charge separationZhaoyang Liu, Haixin Qiu, Shuai Fu, Can Wang, Xuelin Yao, Alex Dixon, Stéphane Campidelli, Egon Pavlica, Gvido Bratina, Sheng Zhao, Loïc Rondin, 2021, original scientific article Keywords: absorption, colloids, molecules, sensors, two dimensional materials
Published in RUNG: 28.02.2023; Views: 2019; Downloads: 0 |
3. An artificial intelligence approach for modeling molecular self-assembly: Agent Based simulations of rigid moleculesSara Fortuna, Alessandro Troisi, 2009, original scientific article Abstract: Agent-based simulations are rule-based models traditionally used for the simulations of complex systems. In this paper, an algorithm based on the concept of agent-based simulations is developed to predict the lowest energy packing of a set of identical rigid molecules. The agents are identified with rigid portions of the system under investigation, and they evolve following a set of rules designed to drive the system toward the lowest energy minimum. The algorithm is compared with a conventional Metropolis Monte Carlo algorithm, and it is applied on a large set of representative models of molecules. For all the systems studied, the agent-based method consistently finds a significantly lower energy minima than the Monte Carlo algorithm because the system evolution includes elements of adaptation (new configurations induce new types of moves) and learning (past successful choices are repeated).
Keywords: Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation
Published in RUNG: 10.10.2016; Views: 6033; Downloads: 0
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