Publications

  • 2019

  • Martin Schwarze and Karl Sebastian Schellhammer and Katrin Ortstein and Johannes Benduhn and Christopher Gaul and Alexander Hinderhofer and Lorena Perdigón Toro and Reinhard Scholz and Jonas Kublitski and Steffen Roland and Matthias Lau and Carl Poelking and Denis Andrienko and Gianaurelio Cuniberti and Frank Schreiber and Dieter Neher and Koen Vandewal and Frank Ortmann and 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]
  • Martin Schwarze and Christopher Gaul and Reinhard Scholz and Fabio Bussolotti and Andreas Hofacker and Karl Sebastian Schellhammer and Bernhard Nell and Benjamin D. Naab and Zhenan Bao and Donato Spoltore and Koen Vandewal and Johannes Widmer and Satoshi Kera and Nobuo Ueno and Frank Ortmann and 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]
  • Ji Ma and Ke Zhang and Karl Sebastian Schellhammer and Yubin Fu and Hartmut Komber and Chi Xu and Alexey A. Popov and Felix Hennersdorf and Jan J. Weigand and Shengqiang Zhou and Wojciech Pisula and Frank Ortmann and Reinhard Berger and Junzhi Liu and 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]
  • Ainhoa Atxabal and Thorsten Arnold and Subir Parui and Elisabetta Zuccatti and Mirko Cinchetti and Fèlix Casanova and Frank Ortmann and Luis E. Hueso, "Molecular spectroscopy in a solid-state device" , In Materials Horizons, Royal Society of Chemistry (RSC), 2019. [doi] [Bibtex & Downloads]
  • Ainhoa Atxabal and Thorsten Arnold and Subir Parui and Elisabetta Zuccatti and Mirko Cinchetti and Fèlix Casanova and Frank Ortmann and Luis E. Hueso, "Molecular spectroscopy in a solid-state device" , In Materials Horizons, Royal Society of Chemistry (RSC), vol. 6, no. 8, pp. 1663–1668, 2019. [doi] [Bibtex & Downloads]
  • 2018

  • Donato Spoltore and Andreas Hofacker and Johannes Benduhn and Sascha Ullbrich and Mathias Nyman and Olaf Zeika and Sebastian Schellhammer and Yeli Fan and Ivan Ramirez and Stephen Barlow and Moritz Riede and Seth R. Marder and Frank Ortmann and 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]
  • Gaul, Christopher and Hutsch, Sebastian and Schwarze, Martin and Schellhammer, Karl Sebastian and Bussolotti, Fabio and Kera, Satoshi and Cuniberti, Gianaurelio and Leo, Karl and Ortmann, Frank, "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]
  • Arnold, Thorsten and Atxabal, Ainhoa and Parui, Subir and Hueso, Luis E. and Ortmann, Frank, "Hot Electrons and Hot Spins at Metal–Organic Interfaces" , In Advanced Functional Materials, pp. 1706105, 2018. [doi] [Bibtex & Downloads]
  • 2017

  • Ordejón, Pablo and Boskovic, Desanka and Panhans, Michel and Ortmann, Frank, "Ab initio study of electron-phonon coupling in rubrene" , In Phys. Rev. B, vol. 96, pp. 035202, Jul 2017. [doi] [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]
  • Schellhammer, Karl Sebastian and Li, Tian-Yi and Zeika, Olaf and Körner, Christian and Leo, Karl and Ortmann, Frank and Cuniberti, Gianaurelio, "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]
  • Atxabal, Ainhoa and Braun, Slawomir and Arnold, Thorsten and Sun, Xiangnan and Parui, Subir and Liu, Xianjie and Gozalvez, Cristian and Llopis, Roger and Mateo-Alonso, Aurelio and Casanova, Felix and Ortmann, Frank and Fahlman, Mats and Hueso, Luis E., "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]
  • Vandewal, Koen and Benduhn, Johannes and Schellhammer, Karl Sebastian and Vangerven, Tim and Rückert, Janna E and Piersimoni, Fortunato and Scholz, Reinhard and Zeika, Olaf and Fan, Yeli and Barlow, Stephen and Neher, Dieter and Marder, Seth R and Manca, Jean and Spoltore, Donato and Cuniberti, Gianaurelio and Ortmann, Frank, "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]
  • Richter, Marcus and Schellhammer, Karl Sebastian and Machata, Peter and Cuniberti, Gianaurelio and Popov, Alexey and Ortmann, Frank and Berger, Reinhard and Müllen, Klaus and Feng, Xinliang, "Polycyclic heteroaromatic hydrocarbons containing a benzoisoindole core" , In Organic Chemistry Frontiers, Royal Society of Chemistry, 2017. [Bibtex & Downloads]
  • Ma, Ji and Liu, Junzhi and Baumgarten, Martin and Fu, Yubin and Tan, Yuan-Zhi and Schellhammer, Karl Sebastian and Ortmann, Frank and Cuniberti, Gianaurelio and Komber, Hartmut and Berger, Reinhard and Müllen, Klaus and Feng, Xinliang, "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]
  • Chongqing Yang and Karl Sebastian Schellhammer and Frank Ortmann and Sai Sun and Renhao Dong and Melike Karakus and Zoltán Mics and Markus Löffler and Fan Zhang and Xiaodong Zhuang and Enrique Cánovas and Gianaurelio Cuniberti and Mischa Bonn and Xinliang Feng, "Coordination Polymer Framework-Based On-Chip Micro-Supercapacitors with AC Line-Filtering Performance" , In Angewandte Chemie International Edition, 2017. [doi] [Bibtex & Downloads]
  • 2016

  • Wang, Xinyang and Zhang, Fan and Schellhammer, Karl Sebastian and Machata, Peter and Ortmann, Frank and Cuniberti, Gianaurelio and Fu, Yubin and Hunger, Jens and Tang, Ruizhi and Popov, Alexey A and 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]
  • Lorenz-Rothe, Melanie and Schellhammer, Karl Sebastian and Jägeler-Hoheisel, Till and Meerheim, Rico and Kraner, Stefan and Hein, Moritz P and Schünemann, Christoph and Tietze, Max L and Hummert, Markus and Ortmann, Frank and 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]
  • 2014

  • Radke, K Sebastian and Scholz, Reinhard and Ortmann, Frank and Leo, Karl and Cuniberti, Gianaurelio, "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]
  • Bachmatiuk, Alicja and Dianat, Arezoo and Ortmann, Frank and Quang, Huy Ta and Cichocka, Magdalena Ola and Gonzalez-Martinez, Ignacio and Fu, Lei and Rellinghaus, Bernd and Eckert, Joergen and Cuniberti, Gianaurelio and 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]

Publications before 2017:

2016

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).

2015

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).

2014

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).

2013

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).

2012

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).

2011

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).

2010

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).

2009

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.

2008

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).

2007

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).

2006

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).

2005

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