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Dr. Daniele Fazzi

Phone: +49-221 470 - 3279
Fax: +49-221 470 - 5144
Room: HS 125
Personal Website:


Research Interests

My research is focused on understanding, modeling and predicting the structure-property relationships in organic functional materials and hybrid interfaces.

Such materials are considered as potential candidates for electronic (e.g. OLED, OFET), photovoltaic (e.g. OPV), thermoelectric and energy-harvesting applications.

The research lines are focussed on:

  1. Electron and energy transfer theories.
  2. Excited state non-adiabatic dynamics.
  3. Doping processes and polaron transport mechanisms.
  4. Ultrafast electronic and vibrational spectroscopy.

The research activity encompasses the extensive use of state-of-the-art theoretical methods and computational modelling techniques.

Curriculum Vitae

since 2018

Principal Investigator (DFG Grant), Physical Chemistry Department (Group of Prof. Dr. Klaus Meerholz), University of Cologne.

2013 – 2017

Post Doc Researcher, Theoretical Chemistry Department (Group of Prof. Dr. Walter Thiel), Max Planck Institut für Kohlenforschung, Mülheim an der Ruhr, Germany.

2010 – 2013

Post Doc Researcher, Center for NanoScience and Technology (CNST group of Prof. Dr. Guglielmo Lanzani), Italian Institute of Technology (IIT), Milan, Italy.

2007 - 2010

PhD degree in Materials Science and Engineering, Department of Chemistry “G. Natta” (Group of Prof. Chiara Castiglioni), Polytechnic of Milan, Milan, Italy.

2004 - 2006

Master degree in Materials Science and Engineering, Polytechnic of Milan, Milan, Italy.

2001 - 2003

Bachelor degree in Materials Engineering, Polytechnic of Milan, Milan, Italy.

Grants and Awards

2020 QM2 Independence Grant
2019 RSC Emerging investigator - Journal of Materials Chemistry
2018 QM2 Independence Grant
(Funding through the German excellence initiative, supporting
young researchers at the University of Cologne).
2018 DFG Principal Investigator Grant (Nr. FA 1502/1-1).
2014 - 2016 Alexander von Humboldt Post Doctoral Fellowship.


Selected Publications

For the full list, see


Google Scholar:


List of 10 selected publications:

1) “Polarons in π-conjugated ladder-type polymers: a broken symmetry density functional description”
D. Fazzi*, S. Fabiano, T.-P. Ruoko, K. Meerholz, F. Negri
J. Mater. Chem. C., 2019, 7, 12876-12885, DOI: 10.1039/C9TC03283E

2) “Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces”
D. Fazzi*, M. Barbatti, W. Thiel
J. Phys. Chem. Lett., 2017, 8, 4727-4734, DOI: 10.1021/acs.jpclett.7b02144.

3) “Raman spectroscopy and microscopy of electrochemically and chemically doped high-mobility semiconducting polymers"
C. Francis, D. Fazzi*, S. B. Grimm, F. Paulus, S. Beck, S. Hillebrandt, A. Pucci and J. Zaumseil
J. Mater. Chem. C,
2017, 5, 6176, DOI: 10.1039/c7tc01277b.

4) “Polarons in narrow band-gap polymers probed over the entire IR range: a joint experimental and theoretical investigation”
S. Kahmann, D. Fazzi*, G. Matt, W.Thiel, M.A. Loi, C. J. Brabec
J. Phys. Chem. Lett., 2016, 7, 4438–4444, DOI: 10.1021/acs.jpclett.6b02083.

5) “Thermoelectric Properties of Solution-Processes n-Doped Ladder-Type Conducting Polymers”
S. Wang, H. Sun, U. Ail, M. Vagin, P. O. Å. Persson, J. W. Andreasen, W. Thiel, M. Berggren, X. Crispin, D. Fazzi*, S. Fabiano
Adv. Mater. (Communication), 2016, 28, 10764–10771, DOI: 10.1002/adma.201603731.

6) “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, DOI: 10.1021/jacs.5b13210.

7) “Multi-length-scale relationships between the polymer molecular structure and charge transport: the case of poly-naphthalene diimide bithiophene”
D. Fazzi* and M. Caironi
Phys. Chem. Chem. Phys. (Perspective), 2015, 17, 8573-8590, DOI: 10.1039/C5CP00523J.

8) “Nature of Charge Carriers in a High Electron Mobility Naphthalenediimide Based Semiconducting Copolymer”
V. D’Innocenzo, A. Luzio, A. Petrozza, D. Fazzi*, and Mario Caironi
Adv. Funct. Mater.,
24, 5584-5593, DOI: 10.1002/adfm.201400394.

9) “Hot exciton dissociation in polymer solar cells”
G. Grancini, M. Maiuri, D. Fazzi, A. Petrozza, H-J. Egelhaaf, D. Brida, G. Cerullo and G. Lanzani
Nature Materials, 2013, 12, 29–33, DOI: 10.1038/NMAT3502.

10) “Quantum-Chemical Insights into the Prediction of Charge Transport Parameters for a Naphthalenetetracarboxydiimide-Based Copolymer with Enhanced Electron Mobility”
D. Fazzi*, M. Caironi, and C. Castiglioni
J. Am. Chem. Soc., 2011, 133, 19056–19059 (Communication). DOI: 10.1021/ja208824d.