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Key Profile Area: Quantum Matter and Materials

Prof. Daniele Fazzi, PhD

Member of the Global Faculty

Daniele Fazzi is senior assistant professor (tenure-track) at the Department of Chemistry “Giacomo Ciamician”, University of Bologna (Italy).

Daniele earned his PhD in Materials Engineering at Politecnico di Milano (Milan, Italy) in 2010 with a thesis on modelling the photoinduced and charge transport properties in organic functional materials. From 2010 to 2013 he was Junior Post Doc. at the Center of NanoScience and Technology (CNST) of the Italian Institute of Technology (IIT) in Milan (CNST@PoliMi). From 2013 to 2017 he was Senior Post Doc. at the Max-Planck-Institut für Kohlenforschung (MPI-KOFO, Mülheim an der Ruhr, Germany), working in the Theoretical Chemistry division headed by Prof. Dr. W. Thiel. At MPI-KOFO Daniele was awarded by the Alexander von Humboldt post doctoral fellowship (2014 – 2016) with a project about the quantum-chemical modelling of ultrafast photoinduced processes in organic materials for organic solar cells. In 2018 Daniele earned a DFG Principal Investigator Grant (Eigene Stelle) about modelling the charge and thermal transport mechanisms in organic thermoelectric materials. At the same year, he became group leader at the Institut für Physikalische Chemie, Universität zu Köln (UzK, Köln, Germany), working in the group of Prof. Dr. K. Meerholz. 
In 2018 he became a member of the cluster of excellence initiative QM2 (Quantum Matter and Materials) at UzK and in 2019 he was awarded by the RSC Journal of Materials Chemistry C as Emerging Investigator.
Since 2021 he is co-PI of the theoretical unit (E3) of the DFG Research Training Group 2591 “TIDE: Template-Designed Organic Electronics” (speaker: Prof. Dr. K. Meerholz).

His research is focused on understanding via quantum-chemical and atomistic modeling methods the charge transport and photoinduced processes in organic functional materials considered for opto-electronic (e.g., OLEDs, OFETs, OSCs) and electrochemical energy-storage applications (e.g., batteries and super-capacitors). 
His activities aim at modeling via quantum-chemical and atomistic simulations:

  • the mixed electronic-ion transport, the doping and the redox processes in organic molecules and polymers;
  • the excitons and polarons dynamics in organic crystals and amorphous films;
  • the vibrational and electronic spectroscopy of complex systems.

Contribution to UzK

Within the Global Faculty Program, Daniele will strengthen his collaborations within the Institut für Physikalische Chemie at UoC, by supervising master and PhD students and by delivering seminars and tutorials for PhD and Post Docs.
Daniele will provide his theoretical background and experience in order to train students and post docs in the broad field of molecular modelling. The activities will be focused on modelling the complex structure-function relationships of organic functional materials for organic electronic and electrochemical energy storage (battery) applications.

Selected Publications

1. Revealing the interplay between the structural complexity of triphenylamine redox derivatives and their charge transport processes via computational modeling. 
R. Herzhoff, F. Negri, K. Meerholz and D. Fazzi
J. Mater. Chem. C, 2023, DOI: 10.1039/d3tc02206d 

2. On the Origin of Seebeck Coefficient Inversion in Highly Doped Conducting Polymers.
K. Xu, T.-P. Ruoko, M. Shokrani, D. Scheunemann, H. Abdalla, H. Sun, C.-Y. Yang, Y. Puttisong, N.h B. Kolhe,
J. S. M. Figueroa, J. O. Pedersen, T. Ederth, W. M. Chen, M. Berggren, S. A. Jenekhe, D. Fazzi, M. Kemerink S. Fabiano
Adv. Funct. Mater., 2022, 2112276. 

3. Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation.
N. Gildemeister, G. Ricci, L. Boehner, J. M. Neudooerfl,
D. Hertel, F. Wuerthner, F. Negri, K. Meerholz and D. Fazzi
J. Mater. Chem. C, 2021, 9, 10851-10864.

4. Ground-state electron transfer in all-polymer donor-acceptor heterojunctions.
K. Xu, H. Sun, T.-P. Ruoko, G. Wang, R. Kroon, N. B. Kolhe, Y. Puttisong, X. Liu, D. Fazzi, K. Shibata, C.-Y. Yang, N. Sun, G. Persson, A. B. Yankovich, E. Olsson, H. Yoshida, W. M. Chen, M.Fahlman, M. Kemerink, S. A. Jenekhe, C. Müller, M. Berggren, S. Fabiano
Nature Materials, 2020, 19, 738-744.

5. Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics.
D. Fazzi, M. Barbatti, and W. Thiel,
J. Am. Chem. Soc., 2016, 138, 4502-4511.