Contacts:
Supervisors:
Giovanni Granucci, Maurizio Persico
Title:
Intramolecular singlet fission in covalent dimers interacting with a semiconductor material
Abstract:
Singlet fission is a process in which a chromophore A in an electronically excited singlet state (S1) transfers part of its excitation energy to a neighbouring chromophore B in the ground state (S0) and both are converted into triplet excited states (T1): A(S1) + B(S0) → A(T1) + B(T1).
This process can be exploited to improve the efficiency of photovoltaic devices. In fact, a sensitizer capable of quantitative singlet fission may generate two charge carrier pairs per absorbed photon in a semiconductor material.
The aim of my research project is the computational simulation of the singlet fission process in a covalent dimer of a promising singlet fission chromophore adsorbed on the surface of a semiconductor material, such as silicon (Si) or titanium dioxide (TiO2). Moreover, the attention will be focused on the charge carriers generation mechanisms induced by triplet excited states generated via singlet fission.
Publications:
2. D. Accomasso, G. Granucci, and M. Persico. Diabatization by localization in the framework of configuration interaction based on floating occupation molecular orbitals (FOMO-CI). ChemPhotoChem, Accepted. DOI: https://doi.org/10.1002/cptc.201900056
1. D. Accomasso, G. Granucci, R.W.A. Havenith, and M. Persico. Testing new chromophores for singlet fission: A computational protocol applied to 2,3-diamino-1,4-benzoquinone. Chem. Phys. 515, 635-642 (2018). DOI: https://href.li/?https://doi.org/10.1016/j.chemphys.2018.07.026
Oral communications at congress:
2. D. Accomasso, G. Granucci, and M. Persico, “A diabatization procedure for molecular dimers applied to singlet fission”. TUMA 2018 – XXXVI Convegno Interregionale delle sezioni Toscana – Umbria – Marche – Abruzzo della Società Chimica Italiana (Interregional Congress of the Italian Chemical Society), Pisa, Centro Congressi “Le Benedettine”, October 4th – 5th, 2018.
1. D. Accomasso, G. Granucci, M. B. Stella, and M. Persico, “Attempting to maximize singlet fission by tuning the interchromophore coupling”. TCCM2018 – Theoretical Chemistry and Computational Modelling, Final Workshop, Pisa, Department of Chemistry and Industrial Chemistry, University of Pisa, July 23th – 25th, 2018
Poster communications at congress:
4. D. Accomasso, G. Granucci, and M. Persico, “A diabatization procedure for molecular dimers applied to singlet fission”. DCTC 2018 – Quinto Congresso della Divisione di Chimica Teorica e Computazionale della Società Chimica Italiana (5th Congress of the Theoretical and Computational Chemistry Division of the Italian Chemical Society), Trieste, Department of Chemical and Pharmaceutical Sciences, University of Trieste, September 19th – 21th, 2018.
3. D. Accomasso, G. Granucci, M. B. Stella, and M. Persico, “A computational strategy to test newly proposed chromophores for singlet fission”. Chemistry For the Future, Pisa, Department of Chemistry and Industrial Chemistry, University of Pisa, July 4th – 6th, 2018.
2. D. Accomasso, G. Granucci, M. B. Stella, and M. Persico, “A computational protocol to test new chromophores for singlet fission”. PPES 2018 – Photoinduced Processes in Embedded Systems, Pisa, University of Pisa, Aula Magna di Scienze, area Pontecorvo, June 24th – 27th, 2018.
1. D. Accomasso, M. B. Stella, G. Granucci, and M. Persico “Covalent dimers for singlet fission: design strategy and suitability test”. Jerusalem Nonadiabatica 2018, Jerusalem, Israel Institute of Advanced Studies, the Hebrew University of Jerusalem in Israel, March 12th – 15th, 2018.
