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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

2018QM2 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) “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.

2) “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.

3) 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.

4) “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.

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, DOI: 10.1021/jacs.5b13210.

6) “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:

7) “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.

8) “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.

9) “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.

10) “Resistive memories based on Rose Bengal and related xanthene derivatives: insights from modeling charge transport properties”
D. Fazzi*
, C. Castiglioni, F. Negri
Phys. Chem. Chem. Phys., 2010, 12, 1600–1609, DOI: 10.1039/b920792a.