Description
The development of efficient solar cells is a pressing issue to increase green energy production and mitigating climate change, as
recognized by mission M2C2 of the Italian PNRR. Organic solar cells (OSC) are suited to that purpose, because of their low cost and
good performance in low light conditions. Non-fullerene acceptors (NFAs) have increased power conversion efficiencies (PCE), now
reaching 18%, but the main drawback of OSCs is their low open-circuit voltages relative to the optical bandgaps, due to
non-radiative recombination. For OSCs to compete with inorganic ones, those energy loss pathways must be identified and
suppressed. The present research project is articulated in three workpackages (WPs) and includes three University Research Units
with complementary expertises. The target of WP1 is the identification and possibly the removal of non-radiative decay paths in bulk
heterojunction OSCs, an architecture in which domains of electron acceptor (A) and donor (D) materials are blended in a
bis-continuous interpenetrating nanostructure. This problem will be tackled from an innovative point of view, i. e. by theoretically
estimating the rates of all the elementary processes occurring in an OSC: charge separation, charge recombination, charge diffusion,
triplet formation. Kinetic aspects have been overlooked in the literature, which has mostly limited to estimate evolution pathways
from energy level alignment. The activity of WP1 will include: i) atomistic modelling the A/D interface; ii) analysing the rates of
elementary processes at the interface between the A and D domains; iii) identifying energy loss pathways; iv) designing
modifications of the chemical structures of A and/or D molecules, which could slow down the fastest charge recombination
pathways. Particular attention will be posed to the formation and decay of triplet states, whose role in BHJ is controversial.
Milestones of WP1 are the development of a methodological protocol for the study of kinetics in complex systems (M1.1), and the
production of a database of rate constants for a dozen of A/D systems with known performances (M1.2).
WP2 target is the synthesis of new active compounds to be used in OSC fabrication. The synthesis of molecules suggested by
theoretical design in WP1, as well as of novel NFAs, characterized by a significant absorption in the NIR zone of the optical spectrum,
will be performed. Milestone of WP2 is the synthesis of at least two NFAs, endowed with high efficiency of population of triplet
excited states and featuring absorption and solubility properties suitable for their use in OSCs (M2.1). The basic target of WP3 is the
testing of the new NFAs in devices fabricated using commercial polymers as donor materials, featuring complementary absorption
spectrum to exploit the whole solar bandwidth in OSCs. Milestones of WP3 are the full characterization of NFAs and of the blends
(M3.1) and the realization of an OSC based on these new materials (M3.2).
People
Peluso Andrea;
Aschi Massimiliano;
Centore Roberto
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Publications & Congresses
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(1) Landi, A.; Padula, D.; Peluso, A. Fast Nonradiative Decay Paths in Organic Solar Cells:
Implications for Designing More Efficient Photovoltaic Systems. ACS Applied Energy Materials,
2024, 7, 707–714. https://doi.org/10.1021/acsaem.3c02790.
(2) Capobianco, A.; Wiktor, J.; Landi, A.; Ambrosio, F.; Peluso, A. Electron Localization and
Mobility in Monolayer Fullerene Networks. Nano Letters, 2024, 24, 8335–8342.
https://doi.org/10.1021/acs.nanolett.4c01695.
(3) Landi, A.; Ricci, G.; Olivier, Y.; Capobianco, A.; Peluso, A. Toward Efficient Modeling of
Nonradiative Decay in Extended INVEST: Overcoming Computational Challenges in Quantum
Dynamics Simulations. J. Phys. Chem. Lett. 2024, 15 (44), 11042–11050.
https://doi.org/10.1021/acs.jpclett.4c02713.
(4) Landi, A.; Landi, A.; Leo, A.; Peluso, A. The Rates of Non-Adiabatic Processes in Large
Molecular Systems: Toward an Effective Full-Dimensional Quantum Mechanical Approach.
Journal of Chemical Physics, 2024, 160. https://doi.org/10.1063/5.0200345.
(5) Pizza, T.; Landi, A.; Ambrosio, F.; Capobianco, A.; Peluso, A. Elementary Processes in
Ternary Solar Cells. Mater. Chem. Front. 2024, 8 (24), 4069–4076.
https://doi.org/10.1039/D4QM00714J.
(6) Carella, A.; Landi, A.; Bonomo, M.; Chiarella, F.; Centore, R.; Peluso, A.; Nejrotti, S.; Barra,
M. Asymmetrical Diketopyrrolopyrrole Derivatives with Improved Solubility and Balanced Charge
Transport Properties. Molecules, 2024, 29. https://doi.org/10.3390/molecules29122805.
(7) Morlacci, V.; Arcadi, A.; Aschi, M.; Chiarini, M.; Demitri, N.; Lamba, D.; Momoli, C.;
Palombi, L.; Vece, V. Diastereoselective Synthesis of High Functionalized
4‐Imidazolidinone‐Tetrahydro‐β‐Carboline Hybrids via Divergent Post‐Ugi Transformation.
Adv. Synth. Catal. 2024, 366 (10), 2376–2381. https://doi.org/10.1002/adsc.202400133.
(8) Palombi, L.; Monti, M.; Scarel, E.; Morlacci, V.; Stener, M.; Aschi, M. Unrevealing the
Nitrogen Elusive Chirality of 3‐Sulfanyl and 3‐Sulfinyl N‐Tosyl Isoindolinones by ECD
Spectra: An Experimental and Theoretical Investigation. Chemistry – A European Journal 2024, 30
(29). https://doi.org/10.1002/chem.202400232.
(9) Morlacci, V.; Momoli, C.; Ndrita, M.; Aschi, M.; Arcadi, A.; Palombi, L. Electrocatalytic
Hydrogen Evolution Reaction Enabling Cyanation of Electron‐poor Carbons with Acetone
Cyanohydrin. European J. Org. Chem. 2024, 27 (22). https://doi.org/10.1002/ejoc.202400236.
(10) Momoli, C.; Lamenta, A.; Chiarini, M.; Demitri, N.; Lamba, D.; Morlacci, V.; Palombi, L.;
Arcadi, A. Gold Salts as Alternative Catalysts in Promoting Cascade Condensation of 2-
Aminobenzaldehydes with Alcohols and Amines. J. Org. Chem. 2024, 89 (22), 16828–16837.
https://doi.org/10.1021/acs.joc.4c02162.
(11) Arra S, Daidone I, Aschi M. Revisiting the “Cluster-In-Solvent” Approach for
Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case. J Comput Chem.
2025 Jun 30;46(17):e70144. doi: 10.1002/jcc.70144. PMID: 40539257; PMCID: PMC12179761.
(12) M.Aschi and A.Amadei, “Chirality Modulation by The Environment Perturbation: Electric
Field Effects on Chiral Properties.” Adv. Theory Simul.8, no. 12 (2025): e00890.
https://doi.org/10.1002/adts.202500890
(13) Momoli, C.; Arcadi, A.; Chiarini, M.; Morlacci, V.; Palombi, L. Expanding Diversity of
Fused Steroid-Quinoline Hybrids by Sequential Amination/Annulation/Aromatization Reactions. J.
Org. Chem. 2025, 90 (11), 3951–3963. https://doi.org/10.1021/acs.joc.4c02981.
(14) Ambrosio, F.; Landi, A.; Loriso, M.; Leo, A.; Peluso, A. External Reorganization Energy
upon Charge Transfer Reactions in Mildly Polar Media: The Case of Naphthalene in
Tetrahydrofuran. J. Phys. Chem. Lett. 2025, 16 (26), 6734–6744.
https://doi.org/10.1021/acs.jpclett.5c01328.
(15) Mocerino, F.; Barra, M.; Borbone, F.; Carella, A.; Centore, R.; Chiarella, F.; Landi, A.;
Peluso, A. Novel Isoindigo-Based Organic Semiconductors End Capped with 1,1-
Dicyanomethylene-3-Indanone: Effect of the Bromination and Position of Bromine Substituents on
the Chemical–Physical and Electrical Properties. Molecules 2025, 30 (18), 3672.
https://doi.org/10.3390/molecules30183672.
(16) Momoli, C.; Palombi, L.; Daidone, I.; Scarel, E.; Aschi, M. Resolution of a Chiral
Β‐Aminoketone via Diastereomeric Salt Formation: From Experimental Evidence to
Molecular‐Level Insights Into Solution‐Phase Clusters. Chirality 2026, 38 (3).
https://doi.org/10.1002/chir.70087.
17) Anna Leo, Yassamina Arbia, Alessandro Landi, and Andrea Peluso, First Principle calculations
of the internal conversion and intersystem crossing rates of IDIC, Y6, and PC 70 BM, Faraday
Discussions, 2026, DOI: 10.1039/D6FD00012F.
(1). CINMPIS DAYS, Catania 16-18 February 2026 (keynote, invited)
(2) XI Workshop Green Chemistry-Chimica Sostenibile (XI Workshop GC-CS), Torino 24-25
October 2024 (oral)
(3) 14th Spanish-Italian Symposium on Organic Chemistry (SISOC-XIV), Torino 25-27 February
2024 (oral)
(4) 33rd International Symposium Chirality (CHIRALITY 2023, ISCD-33), Roma 24-27 July
20233 (poster)
(5) Theoretical Chemistry Meets the Scuola Superiore Meridionale 4–6 febbraio 2026 Scuola
Superiore Meridionale – Napoli (invited speaker)
(6) “In-silico prediction of the organic solar cells’ performances” 30/06/2024-05/07/2024
CHITEL 2024 Congress of Theoretical Chemists of Latin Expression; Namur (Belgium)
(7) “Toward in-silico prediction of organic solar cells’ efficiency”, 03/07/2025 – 04/07/2025
Il Contributo dei Giovani Chimici in Campania Edizione 2025; Salerno (Italy)
(8) “Theoretical Nanoscale Framework for Reliable Prediction of Organic Solar Cell Efficiency”,
17/06/2025 – 20/06/2025
(9) NanoSeries2025 4th Annual Conference on Global Nanotechnology; Valencia (Spain) (Invited talk)
(10) Emerging materials for optoelectronics applications, Faraday Discussion, 1-3 July 2026, Edinburgh, UK.
Anna Leo, Yassamina Arbia, Alessandro Landi, and Andrea Peluso, First Principle calculations of the internal
conversion and intersystem crossing rates of IDIC, Y6, and PC 70 BM. DOI: 10.1039/D6FD00012F. (oral)
(11) 6 th Global Summit on Nanotechnology and Advanced Materials, February 26-28, 2026, Bangkok,
Thailand/virtually. Anna Leo, Fast Quantum-Mechanical Predictions of Radiative and Non-Radiative Rates in
Organic Optoelectronics. (keynote, invited)
(12) 5 th International Virtual conference on Materials Science and Engineering, February 27-28, 2025.
Anna Leo and Andrea Peluso. Fast and efficient determination of radiative and non-radiative transition rates:
the generating function approach. (keynote, invited)
(13) 2 nd International conference on Nanotechnology & Materials Science, November 25-27, 2024, Paris
(France)/virtually. Anna Leo and Andrea Peluso. The tunnelling contribution to electron transfer rate
In polar and non-polar environment: a generalization of Marcus’s theory. (invited talk)
(14) 3nd International virtual conference on chemistry and Analytical Chemistry, April 13-14,2024.
Anna Leo and Andrea Peluso. The rates of non-radiative processes: a theoretical study. (invited talk)
(15) 6 th global virtual Summit on Chemistry & Pharmaceutical Chemistry, October 19-20,2024.
Anna Leo and Andrea Peluso. Tunnelling Contribution to Electron Transfer Rates in Polar and Non Polar
Environment : A Generalization of Marcus’ Theory (plenary section, invited)
(16) International conference on Molecular Electronic Structure, September 21-25,2024, Pescara (Italy)
Anna Leo,Yassamina Arbia, and Andrea Peluso. (poster)
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