Theoretical Methods in Spectroscopy

The field of Theoretical Spectroscopy in chemistry is researching materials of various types from single molecules to large semiconductor crystals or nanostructures. The Focus Group clustered around Rudolf Mößbauer Tenure Track Professor Frank Ortmann investigates their properties by means of simulations with the ultimate goal to predict the characteristic features only based on their atomic or molecular structure. Typical examples include questions such as how do novel materials react upon illumination by light (like in a solar cell) or upon application of a voltage. A central research topic is electronic transport in organic semiconductors that are used for organic solar cells or organic LEDs. We investigate, for example, why some semiconductor materials bind the electrons relatively strongly while others conduct them well. The spatial orientation of the molecules within the semiconductor material is one important aspect. Interestingly, even the smallest chemical modifications can alter the arrangement of the molecules and thus improve charge transport. The prediction of these properties often involve simulations with supercomputers, because only they provide the necessary computational power to perform complex simulations.

Publications by the Focus Group

2022

  • Dorfner, Maximilian F X; Hutsch, Sebastian; Borrelli, Raffaele; Gelin, Maxim F; Ortmann, Frank: Ultrafast carrier dynamics at organic donor–acceptor interfaces—a quantum-based assessment of the hopping model. Journal of Physics: Materials 5 (2), 2022, 024001 mehr…
  • Hutsch, Sebastian; Panhans, Michel; Ortmann, Frank: Charge carrier mobilities of organic semiconductors: ab initio simulations with mode-specific treatment of molecular vibrations. npj Computational Materials 8 (1), 2022 mehr…
  • Lenz, Jakob; Statz, Martin; Watanabe, K; Taniguchi, T; Ortmann, Frank; Weitz, R Thomas: Charge transport in single polymer fiber transistors in the sub-100 nm regime: temperature dependence and Coulomb blockade. Journal of Physics: Materials 6 (1), 2022, 015001 mehr…
  • Merkel, Konrad; Panhans, Michel; Hutsch, Sebastian; Ortmann, Frank: Interplay of band occupation, localization, and polaron renormalization for electron transport in molecular crystals: Naphthalene as a case study. Physical Review B 105 (16), 2022 mehr…
  • Talnack, Felix; Hutsch, Sebastian; Bretschneider, Michael; Krupskaya, Yulia; Büchner, Bernd; Malfois, Marc; Hambsch, Mike; Ortmann, Frank; Mannsfeld, Stefan C. B.: Thermal behavior and polymorphism of 2,9-didecyldinaphtho[2,3-<i>b</i>:2′,3′-<i>f</i>]thieno[3,2-<i>b</i>]thiophene thin films. Molecular Systems Design &amp; Engineering 7 (5), 2022, 507-519 mehr…
  • Wang, Shu-Jen; Panhans, Michel; Lashkov, Ilia; Kleemann, Hans; Caglieris, Federico; Becker-Koch, David; Vahland, Jörn; Guo, Erjuan; Huang, Shiyu; Krupskaya, Yulia; Vaynzof, Yana; Büchner, Bernd; Ortmann, Frank; Leo, Karl: Highly efficient modulation doping: A path toward superior organic thermoelectric devices. Science Advances 8 (13), 2022 mehr…

2021

  • Adamczak, Desiree; Perinot, Andrea; Komber, Hartmut; Illy, Anna; Hultmark, Sandra; Passarella, Bianca; Tan, Wen Liang; Hutsch, Sebastian; Becker-Koch, David; Rapley, Charlotte; Scaccabarozzi, Alberto D.; Heeney, Martin; Vaynzof, Yana; Ortmann, Frank; McNeill, Christopher R.; Müller, Christian; Caironi, Mario; Sommer, Michael: Influence of synthetic pathway, molecular weight and side chains on properties of indacenodithiophene-benzothiadiazole copolymers made by direct arylation polycondensation. Journal of Materials Chemistry C 9 (13), 2021, 4597-4606 mehr…
  • Ajayakumar, M. R.; Ma, Ji; Lucotti, Andrea; Schellhammer, Karl Sebastian; Serra, Gianluca; Dmitrieva, Evgenia; Rosenkranz, Marco; Komber, Hartmut; Liu, Junzhi; Ortmann, Frank; Tommasini, Matteo; Feng, Xinliang: Persistent <i>peri</i> ‐Heptacene: Synthesis and In Situ Characterization. Angewandte Chemie International Edition 60 (25), 2021, 13853-13858 mehr…
  • Hutsch, Sebastian; Panhans, Michel; Ortmann, Frank: Time-consistent hopping transport with vibration-mode-resolved electron-phonon couplings. Physical Review B 104 (5), 2021 mehr…
  • Ortstein, Katrin; Hutsch, Sebastian; Hambsch, Mike; Tvingstedt, Kristofer; Wegner, Berthold; Benduhn, Johannes; Kublitski, Jonas; Schwarze, Martin; Schellhammer, Sebastian; Talnack, Felix; Vogt, Astrid; Bäuerle, Peter; Koch, Norbert; Mannsfeld, Stefan C. B.; Kleemann, Hans; Ortmann, Frank; Leo, Karl: Band gap engineering in blended organic semiconductor films based on dielectric interactions. Nature Materials 20 (10), 2021, 1407-1413 mehr…
  • Panhans, Michel; Ortmann, Frank: Efficient Time-Domain Approach for Linear Response Functions. Physical Review Letters 127 (1), 2021 mehr…
  • Schellhammer, K. Sebastian; Cuniberti, Gianaurelio; Ortmann, Frank: Investigating a Combined Stochastic Nucleation and Molecular Dynamics-Based Equilibration Approach for Constructing Large-Scale Polycrystalline Films. Journal of Chemical Theory and Computation 17 (2), 2021, 1266-1275 mehr…
  • Shin, Nara; Schellhammer, Karl Sebastian; Lee, Min Ho; Zessin, Jakob; Hambsch, Mike; Salleo, Alberto; Ortmann, Frank; Mannsfeld, Stefan C. B.: Electronic Doping and Enhancement of n‐Channel Polycrystalline OFET Performance through Gate Oxide Modifications with Aminosilanes. Advanced Materials Interfaces 8 (16), 2021, 2100320 mehr…
  • Shivhare, Rishi; Moore, Gareth John; Hofacker, Andreas; Hutsch, Sebastian; Zhong, Yufei; Hambsch, Mike; Erdmann, Tim; Kiriy, Anton; Mannsfeld, Stefan C. B.; Ortmann, Frank; Banerji, Natalie: Short Excited‐State Lifetimes Mediate Charge‐Recombination Losses in Organic Solar Cell Blends with Low Charge‐Transfer Driving Force. Advanced Materials 34 (22), 2021, 2101784 mehr…