• 2019

  • Martin Schwarze, Karl Sebastian Schellhammer, Katrin Ortstein, Johannes Benduhn, Christopher Gaul, Alexander Hinderhofer, Lorena Perdigón Toro, Reinhard Scholz, Jonas Kublitski, Steffen Roland, Matthias Lau, Carl Poelking, Denis Andrienko, Gianaurelio Cuniberti, Frank Schreiber, Dieter Neher, Koen Vandewal, Frank Ortmann, Karl Leo, "Impact of molecular quadrupole moments on the energy levels at organic heterojunctions" , In Nature Communications, Springer Science and Business Media LLC, vol. 10, no. 1, Jun 2019. [doi] [Bibtex & Downloads]
  • A. Atxabal, T. Arnold, S. Parui, S. Hutsch, E. Zuccatti, R. Llopis, M. Cinchetti, F. Casanova, F. Ortmann, L. E. Hueso, "Tuning the charge flow between Marcus regimes in an organic thin-film device" , In Nature Communications, Springer Science and Business Media LLC, vol. 10, no. 1, May 2019. [doi] [Bibtex & Downloads]
  • Martin Schwarze, Christopher Gaul, Reinhard Scholz, Fabio Bussolotti, Andreas Hofacker, Karl Sebastian Schellhammer, Bernhard Nell, Benjamin D. Naab, Zhenan Bao, Donato Spoltore, Koen Vandewal, Johannes Widmer, Satoshi Kera, Nobuo Ueno, Frank Ortmann, Karl Leo, "Molecular parameters responsible for thermally activated transport in doped organic semiconductors" , In Nature Materials, Springer Nature, vol. 18, no. 3, pp. 242–248, Jan 2019. [doi] [Bibtex & Downloads]
  • Ainhoa Atxabal, Thorsten Arnold, Subir Parui, Elisabetta Zuccatti, Mirko Cinchetti, Fèlix Casanova, Frank Ortmann, Luis E. Hueso, "Molecular spectroscopy in a solid-state device" , In Materials Horizons, Royal Society of Chemistry (RSC), 2019. [doi] [Bibtex & Downloads]
  • Ji Ma, Ke Zhang, Karl Sebastian Schellhammer, Yubin Fu, Hartmut Komber, Chi Xu, Alexey A. Popov, Felix Hennersdorf, Jan J. Weigand, Shengqiang Zhou, Wojciech Pisula, Frank Ortmann, Reinhard Berger, Junzhi Liu, Xinliang Feng, "Wave-shaped polycyclic hydrocarbons with controlled aromaticity" , In Chemical Science, Royal Society of Chemistry (RSC), vol. 10, no. 14, pp. 4025–4031, 2019. [doi] [Bibtex & Downloads]
  • 2018

  • Donato Spoltore, Andreas Hofacker, Johannes Benduhn, Sascha Ullbrich, Mathias Nyman, Olaf Zeika, Sebastian Schellhammer, Yeli Fan, Ivan Ramirez, Stephen Barlow, Moritz Riede, Seth R. Marder, Frank Ortmann, Koen Vandewal, "Hole Transport in Low-Donor-Content Organic Solar Cells" , In The Journal of Physical Chemistry Letters, American Chemical Society (ACS), vol. 9, no. 18, pp. 5496–5501, Sep 2018. [doi] [Bibtex & Downloads]
  • Thorsten Arnold, Ainhoa Atxabal, Subir Parui, Luis E. Hueso, Frank Ortmann, "Hot Electrons and Hot Spins at Metal–Organic Interfaces" , In Advanced Functional Materials, pp. 1706105, 2018. [doi] [Bibtex & Downloads]
  • Christopher Gaul, Sebastian Hutsch, Martin Schwarze, Karl Sebastian Schellhammer, Fabio Bussolotti, Satoshi Kera, Gianaurelio Cuniberti, Karl Leo, Frank Ortmann, "Insight into doping efficiency of organic semiconductors from the analysis of the density of states in n-doped C60 and ZnPc" , In Nat. Mater., vol. 17, pp. 439, 2018. [doi] [Bibtex & Downloads]
  • 2017

  • Pablo Ordejón, Desanka Boskovic, Michel Panhans, Frank Ortmann, "Ab initio study of electron-phonon coupling in rubrene" , In Phys. Rev. B, vol. 96, pp. 035202, Jul 2017. [doi] [Bibtex & Downloads]
  • Koen Vandewal, Johannes Benduhn, Karl Sebastian Schellhammer, Tim Vangerven, Janna E Rückert, Fortunato Piersimoni, Reinhard Scholz, Olaf Zeika, Yeli Fan, Stephen Barlow, Dieter Neher, Seth R Marder, Jean Manca, Donato Spoltore, Gianaurelio Cuniberti, Frank Ortmann, "Absorption Tails of Donor: C60 Blends Provide Insight into Thermally Activated Charge-Transfer Processes and Polaron Relaxation" , In Journal of the American Chemical Society, 2017. [doi] [Bibtex & Downloads]
  • Chongqing Yang, Karl Sebastian Schellhammer, Frank Ortmann, Sai Sun, Renhao Dong, Melike Karakus, Zoltán Mics, Markus Löffler, Fan Zhang, Xiaodong Zhuang, Enrique Cánovas, Gianaurelio Cuniberti, Mischa Bonn, Xinliang Feng, "Coordination Polymer Framework-Based On-Chip Micro-Supercapacitors with AC Line-Filtering Performance" , In Angewandte Chemie International Edition, 2017. [doi] [Bibtex & Downloads]
  • Ji Ma, Junzhi Liu, Martin Baumgarten, Yubin Fu, Yuan-Zhi Tan, Karl Sebastian Schellhammer, Frank Ortmann, Gianaurelio Cuniberti, Hartmut Komber, Reinhard Berger, Klaus Müllen, Xinliang Feng, "A Stable Saddle-Shaped Polycyclic Hydrocarbon with an Open-Shell Singlet Ground State" , In Angewandte Chemie, vol. 129, no. 12, pp. 3328–3332, 2017. [Bibtex & Downloads]
  • Marcus Richter, Karl Sebastian Schellhammer, Peter Machata, Gianaurelio Cuniberti, Alexey Popov, Frank Ortmann, Reinhard Berger, Klaus Müllen, Xinliang Feng, "Polycyclic heteroaromatic hydrocarbons containing a benzoisoindole core" , In Organic Chemistry Frontiers, Royal Society of Chemistry, 2017. [Bibtex & Downloads]
  • Aron W. Cummings, Sergio O. Valenzuela, Frank Ortmann, Stephan Roche, "Graphene Spintronics, In: 2D Materials: Properties and Devices" , Cambridge University Press, pp. 197, 2017. [Bibtex & Downloads]
  • Ainhoa Atxabal, Slawomir Braun, Thorsten Arnold, Xiangnan Sun, Subir Parui, Xianjie Liu, Cristian Gozalvez, Roger Llopis, Aurelio Mateo-Alonso, Felix Casanova, Frank Ortmann, Mats Fahlman, Luis E. Hueso, "Energy Level Alignment at Metal/Solution-Processed Organic Semiconductor Interfaces" , In Advanced Materials, vol. 29, no. 19, pp. 1606901–n/a, 2017. [doi] [Bibtex & Downloads]
  • Karl Sebastian Schellhammer, Tian-Yi Li, Olaf Zeika, Christian Körner, Karl Leo, Frank Ortmann, Gianaurelio Cuniberti, "Tuning Near-Infrared Absorbing Donor Materials: A Study of Electronic, Optical, and Charge-Transport Properties of aza-BODIPYs" , In Chemistry of Materials, vol. 29, no. 13, pp. 5525-5536, 2017. [doi] [Bibtex & Downloads]
  • 2016

  • Melanie Lorenz-Rothe, Karl Sebastian Schellhammer, Till Jägeler-Hoheisel, Rico Meerheim, Stefan Kraner, Moritz P Hein, Christoph Schünemann, Max L Tietze, Markus Hummert, Frank Ortmann, others, "From Fluorine to Fluorene—A Route to Thermally Stable aza-BODIPYs for Organic Solar Cell Application" , In Advanced Electronic Materials, vol. 2, no. 10, 2016. [Bibtex & Downloads]
  • Xinyang Wang, Fan Zhang, Karl Sebastian Schellhammer, Peter Machata, Frank Ortmann, Gianaurelio Cuniberti, Yubin Fu, Jens Hunger, Ruizhi Tang, Alexey A Popov, others, "Synthesis of NBN-Type Zigzag-Edged Polycyclic Aromatic Hydrocarbons: 1, 9-Diaza-9a-boraphenalene as a Structural Motif" , In J. Am. Chem. Soc, vol. 138, no. 36, pp. 11606–11615, 2016. [Bibtex & Downloads]
  • 2014

  • Alicja Bachmatiuk, Arezoo Dianat, Frank Ortmann, Huy Ta Quang, Magdalena Ola Cichocka, Ignacio Gonzalez-Martinez, Lei Fu, Bernd Rellinghaus, Joergen Eckert, Gianaurelio Cuniberti, others, "Graphene Coatings for the Mitigation of Electron Stimulated Desorption and Fullerene Cap Formation" , In Chemistry of Materials, ACS Publications, vol. 26, no. 17, pp. 4998–5003, 2014. [Bibtex & Downloads]
  • K Sebastian Radke, Reinhard Scholz, Frank Ortmann, Karl Leo, Gianaurelio Cuniberti, "Dynamic Effects on the Charge Transport in an Organic Near-Infrared Absorber Material" , In The Journal of Physical Chemistry C, vol. 118, no. 13, pp. 6537–6547, 2014. [Bibtex & Downloads]

Publications before 2017:


51. A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W. G. Schmidt, “Temperature Dependent Hole Mobility and its Limit in Crystal-Phase P3HT Calculated from First Principles” J. Phys. Chem. B, 120, 5572 (2016).

50. X. Wang, F. Zhang, K. S. Schellhammer, P. Machata, F. Ortmann, G. Cuniberti, Y. Fu, J. Hunger, R. Tang, A. A. Popov, R. Berger, K. Müllen, X. Feng, “Synthesis of NBN-Type Zigzag-Edged Polycyclic Aromatic Hydrocarbons: 1,9-Diaza-9a-boraphenalene as a Structural Motif” J. Am. Chem Soc. 138, 11606 (2016).

49. M. Lorenz-Rothe, K. S. Schellhammer, T. Jägeler-Hoheisel, R. Meerheim, S. Kraner, M. P. Hein, C. Schünemann, M. L. Tietze, M. Hummert, F. Ortmann*, G. Cuniberti, C. Körner, K. Leo “From Fluorine to Fluorene – A Route to Thermally Stable aza-BODIPYs for Organic Solar Cell Application” Adv. Electron. Mater. 1600152 (2016).

48. D. V. Tuan, F. Ortmann, A. W. Cummings, D. Soriano, S. Roche, “Spin Dynamics and Relaxation in Graphene Dictated by Electron-hole Puddles” Sci. Rep. 6, 21046 (2016).

47. N. Leconte, F. Ortmann, A. Cresti, S. Roche, “Unconventional Features in the Quantum Hall Regime of Disordered Graphene: Percolating Impurity States and Hall Conductance Quantization” Phys. Rev. B 93, 115404 (2016).


46. F. Ortmann, S. Roche and S. O. Valenzuela (Eds.) “Topological Insulators: Fundamentals and Perspectives” Wiley-VCH Weinheim, Germany (2015).

45. F. Ortmann, S. Roche and S. O. Valenzuela, “Quantum Spin Hall Effect and Topological Insulators” in “Topological Insulators: Fundamentals and Perspectives”, p.1-10.

44. F. Ortmann, N. Leconte, and S. Roche “Efficient Linear Scaling Approach for Computing the Kubo Hall Conductivity” Phys. Rev. B 91, 165117 (2015).

43. A. Lücke, W. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT” J. Phys. Chem. 119, 6481 (2015).

42. S. Kraner, J. Widmer, J. Benduhn, E. Hieckmann, T. Jägeler‐Hoheisel, S. Ullbrich, D. Schütze, K. S. Radke, G. Cuniberti, F. Ortmann, M. Lorenz‐Rothe, R. Meerheim, D. Spoltore, K. Vandewal, C. Koerner, and K. Leo “Influence of side groups on the performance of infrared absorbing aza-BODIPY organic solar cells” Phys. Stat. Sol. A 212, 2747 (2015).

41. H. Quang, A. Bachmatiuk, A. Dianat, F. Ortmann, J. Zhao, J. Warner, J. Eckert, G. Cuniberti, M. Rümmeli, “In-Situ Formation of Free-Standing Graphene-like Mono- and Bi- layer ZnO Membranes” ACS Nano 9, 11408 (2015).

40. F. Ortmann, K. S. Radke, A. Günther, D. Kasemann, K. Leo, and G. Cuniberti “Materials Meets Concepts in Molecule-based Electronics” Adv. Funct. Mater. 25, 1933 (2015).

39. D. Soriano, D. Van Tuan, S. M.-M. Dubois, M. Gmitra, A. W. Cummings, D. Kochan, F. Ortmann, J.-C. Charlier, J. Fabian and S. Roche “Spin transport in hydrogenated graphene” 2D Mater 2, 022002 (2015).


38. D. Van Tuan, F. Ortmann, D. Soriano, S. O. Valenzuela, and S. Roche “Spin-Pseudospin Entanglement and Spin Relaxation in Graphene” Nature Phys. 10, 857–863 (2014).

37. A. Bachmatiuk, A. Dianat, F. Ortmann, H. Ta Quang, M. Cichocka, I. Gonzalez-Martinez, L. Fu, B. Rellinghaus, J. Eckert, G. Cuniberti, and M. H. Rümmeli “Graphene coatings for the mitigation of electron induced desorption and fullerene cap formation from flakes” Chem. Mater. 26, 4998 (2014).

36. N. Leconte, S. Roche, F. Ortmann, A. Cresti, and J.-C. Charlier, “Quantum transport in chemically functionalized graphene at high magnetic field: defect-induced critical states and breakdown of electron-hole symmetry” 2D Materials 1, 021001 (2014).

35. K. S. Radke, R. Scholz, F. Ortmann, K. Leo, and G. Cuniberti “Dynamic Effects on the Charge Transport in an Organic Near-Infrared Absorber Material” J. Phys. Chem. C 118, 6537 (2014).

34. R. Martinez-Gordillo, S. Roche, F. Ortmann, and M. Pruneda “Transport Fingerprints at Graphene Superlattice Dirac Points Induced by Boron-Nitride Substrate” Phys. Rev. B 89, 161401(R) (2014).

33. K.S. Radke, F. Ortmann, and G. Cuniberti “Concepts and Modeling for Charge Transport in Organic Electronic Materials” in “Supramolecular Materials for Opto-Electronics” Ed.: N. Koch, RSC Publishing (2014).


32. F. Ortmann and S. Roche “Splitting of the Zero-Energy Landau Level and Universal Dissipative Conductivity at Critical Points in Disordered Graphene” Phys. Rev. Lett. 110, 086602 (2013).

31. A. Cresti, F. Ortmann, T. Louvet, D. Van Tuan, and S. Roche “Broken Symmetries, Zero- Energy Modes and Quantum Transport in Disordered Graphene: From Supermetallic to Insulating Regimes” Phys. Rev. Lett. 110, 196601 (2013).

30. A. Cresti, T. Louvet, F. Ortmann, D. Van Tuan, P. Lenarczyk, G. Huhs, and S. Roche “Impact of Vacancies on Diffusive and Pseudodiffusive ElectronicTransport in Graphene” Crystals 3, 289 (2013).

29. D. Van Tuan, J. Kotakoski, T. Louvet, F. Ortmann, J. Meyer, S. Roche “Scaling Properties for Charge Transport in Polycrystalline Graphene” Nano Lett. 13, 1730 (2013).

28. F. Ortmann and S. Roche “Multiscale Transport methods for exploring nanomaterials and nanodevices” in “Multiscale Modelling Methods for Applications in Materials Science” Eds.: I. Kondov and G. Sutmann, Forschungszentrum Jülich, Germany, IAS Series Volume 19 (2013).


27. D. Soriano*, F. Ortmann*, and S. Roche “Three-Dimensional Models of Topological Insulators: Engineering of Dirac Cones and Robustness of the Spin Texture” Phys. Rev. Lett. 109, 266805 (2012). (*equal author contribution)

26. D. Van Tuan, A. Kumar, S. Roche, F. Ortmann, M. F. Thorpe, and P. Ordejon “Insulating Behaviour of an Amorphous Graphene Membrane” Phys. Rev. B Rapid Communication 86, 121408(R) (2012).

25. S. Roche, N. Leconte, F. Ortmann, A. Lherbier, D. Soriano, and J.-C. Charlier “Quantum Transport in Disordered Graphene: A Theoretical Perspective” Sol. State Comm. 152, 1404–1410 (2012).

24. B. Oetzel, F. Ortmann, L. Matthes, F. Tandetzky, F. Bechstedt, and K. Hannewald “Large bandwidths in synthetic one-dimensional stacks of biological molecules” Phys. Rev. B, 86, 195407 (2012).


23. F. Ortmann, and S. Roche “Charge Transport in Organic Crystals: Temperature Tuning of Disorder Effects” Phys. Rev. B Rapid Communication 84, 180302(R) (2011).

22. F. Ortmann, A. Cresti, G. Montambaux, and S. Roche “Magnetoresistance in Disordered Graphene: The Role of Pseudospin and Dimensionality Effects Unraveled” EPL 94, 47006 (2011).

21. S. Roche, F. Ortmann, A. Cresti, B. Biel, and D. Jimenez “Quantum Transport in Graphene-Based Materials and Devices: From Pseudospin Effects to a New Switching Principle” in “Graphene Synthesis and Applications” Eds.: W. Choi and J. Lee, Taylor and Francis Books/CRC Press (2011).

20. M. H. Rümmeli, C. G. Rocha, F. Ortmann, I. Ibrahim, H. Sevincli, F. Börrnert, J. Kunstmann, A. Bachmatiuk, M. Pötschke, M. Shiraishi, M. Meyyappan, B. Büchner, S. Roche and G. Cuniberti “Graphene: Piecing it Together” Adv. Mater. 23, 4471 (2011).

19. F. Ortmann, F. Bechstedt, and K. Hannewald “Charge transport in organic crystals: Theory and modeling” Phys. Stat. Sol. B 248, 511 (2011).


18. F. Ortmann, F. Bechstedt, and K. Hannewald “Charge Transport in Organic Crystals: Interplay of Band Transport, Hopping, and Electron-Phonon Scattering” New J. Phys. 12, 023011 (2010).

17. B. Höffling, F. Ortmann, K. Hannewald, and F. Bechstedt “Cysteine Adsorption on Au(110): A First-Principles Study” Phys. Rev. B 81, 045407 (2010).

16. U. Treske, F. Ortmann, B. Oetzel, K. Hannewald, and F. Bechstedt “Electronic and Transport Properties of Graphene Nanoribbons” Phys. Stat. Sol. A 207, 304 (2010).

15. F. Ortmann, F. Bechstedt, and K. Hannewald “Characteristics of small and large polaron motion in organic crystals” J. Phys. Cond. Mat. 22, 465802 (2010).

14. B. Höffling, F. Ortmann, K. Hannewald, and F. Bechstedt “Interface with Organic Molecules: Cysteine on Au(110)” Phys. Stat. Sol. C 7, 149 (2010).


13. F. Ortmann, F. Bechstedt, and K. Hannewald “Theory of charge transport in organic crystals: Beyond Holstein’s small-polaron model” Phys. Rev. B 79, 235206 (2009).

12. F. Ortmann, K. Hannewald, and F. Bechstedt “Charge Transport in Guanine-Based Materials” J. Phys. Chem. B 113, 7367 (2009).

11. R. Leitsmann, F. Ortmann, F. Bechstedt “Quantum confined Stark effect in embedded PbTe nanocrystals” in: High Performance Computing in Science and Engineering ‘08 (Springer, Berlin 2009), p. 59.


10. F. Ortmann, K. Hannewald, and F. Bechstedt “Ab initio description and visualization of charge transport in durene crystals” Appl. Phys. Lett. 93, 222105 (2008).

9. B. Oetzel, M. Preuss, F. Ortmann, K. Hannewald, and F. Bechstedt “Quantum transport through nanowires: Ab initio studies using plane waves and supercells” Phys. Stat. Sol. B 245, 854 (2008).

8. F. Ortmann, K. Hannewald, and F. Bechstedt “Electronic properties of durene crystals: Implications for charge transport” Phys. Stat. Sol. B 245, 825 (2008).

7. F. Ortmann, K. Hannewald, and F. Bechstedt “Guanine Crystals: A First Principles Study” J. Phys. Chem. B 112, 1540 (2008).


6. R. Maul, F. Ortmann, M. Preuss, K. Hannewald, and F. Bechstedt “DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine” J. Comput. Chem. 28, 1817 (2007).

5. F. Ortmann, K. Hannewald, and F. Bechstedt “Ab initio studies of structural, vibrational, and electronic properties of durene crystals and molecules” Phys. Rev. B 75, 195219 (2007).

4. R. Maul, M. Preuss, F. Ortmann, K. Hannewald, and F. Bechstedt “Electronic Excitations of Glycine, Alanine, and Cysteine Conformers from First-Principles Calculations” J. Phys. Chem. A 111, 4370 (2007).


3. F. Ortmann, F. Bechstedt, and W. G. Schmidt “Semiempirical van der Waals correction to the density functional description of solids and molecular structures” Phys. Rev. B 73, 205101 (2006).

2. W. G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt “Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction” Appl. Phys. A 85, 387 (2006).


1. F. Ortmann, W. G. Schmidt, and F. Bechstedt “Attracted by Long-Range Electron Correlation: Adenine on Graphite” Phys. Rev. Lett. 95, 186101 (2005).