1. The role of fluorine-functionalized organic spacers for defect passivation and low-dimensional phase formation in 3D MAPI perovskite solar cellsAli Semerci, Javier Urieta-Mora, Sander Driessen, Ali Buyruk, Rik Hooijer, Agustín Molina-Ontoria, Bülent Alkan, Seckin Akin, Mattia Fanetti, Saim Emin, 2025, izvirni znanstveni članek Opis: Widespread application of organic-inorganic halide perovskites (OIHP) still faces a major obstacle in mitigating moisture-induced degradation. Integrating organic spacers, as defect passivation facilitators along with low-dimensional phase (LDP) formation is an effective approach to enhance the efficiency and robustness of 3D methyl ammonium lead iodide (MAPI) in photovoltaics (PV). Here, the formamidinium cation (FA+) employing 3,5-difluorobenzene-1-carboximidamidium iodide (2F), 4-(trifluoromethyl)benzene-1-carboximidamidium iodide (3F),
and 2,3,4,5,6-pentafluorobenzene-1-carboximidamidium iodide (5F) organic spacers as passivation layer in 3D/LDP OIHP solar cells is utilized. Fluorine atom position and quantity in organic spacers change the optoelectronic characteristics of the perovskites, enhancing hydrophobicity, facilitating LDP formation, and augmenting dipole moments, thereby facilitating charge separation processes. PV performance analysis reveals that 3F-treated 3D/LDP devices achieve the highest efficiency of 19.22%. Experimental results and density functional theory (DFT) studies attribute the higher performance of 3F-modified devices to effective LDP formation, enhanced passivation of defect states at perovskite surfaces and grain boundaries, the highest dipole moment and lowest band gap among the evaluated spacers. The stability tests show that, after 1000 h, 3F- and 5F-modified 3D/LDP OIHP devices retain over 85% of their initial efficiency. This research opens novel avenues for designing appropriate organic spacers to attenuate defects in 3D/LDP PV devices.
Ključne besede: fluorine-functionalized molecules, MAPI perovskite solar cells, deffect passivation
Objavljeno v RUNG: 20.02.2025; Ogledov: 478; Prenosov: 4
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2. 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, izvirni znanstveni članek Opis: 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.
Ključne besede: charge transfer, organic molecules, time resolved spectroscopies
Objavljeno v RUNG: 30.06.2023; Ogledov: 2796; Prenosov: 9
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3. 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, izvirni znanstveni članek Ključne besede: absorption, colloids, molecules, sensors, two dimensional materials
Objavljeno v RUNG: 28.02.2023; Ogledov: 2245; Prenosov: 0 |
4. An artificial intelligence approach for modeling molecular self-assembly: Agent Based simulations of rigid moleculesSara Fortuna, Alessandro Troisi, 2009, izvirni znanstveni članek Opis: 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).
Ključne besede: Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation
Objavljeno v RUNG: 10.10.2016; Ogledov: 6306; Prenosov: 0
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