Computer Simulation of Charge Transport in Organic Semiconductors

Prof. Jochen Blumberger (JB, University College London, Department of Physics and Astronomy) has been a Hans Fischer Fellow. With his host Prof. Karsten Reuter (KR, TUM Department of Chemistry), co-host Prof. Peter Mueller-Buschbaum (PMB, TUM Department of Physics) and TUM-IAS sponsored PhD student Patrick Gütlein, he was developing and applying a novel computer programme for the simulation of charge carrier transport in materials for organic electronics and solar cells.

The central methodological aim was the development of a fast but predictive non-adiabatic molecular dynamics (NAMD) approach which will enable new fundamental insight into the nature of charge carrier transport (CT) in organic semiconductor (OS) materials. This joint investigation will benefit from the complementary know-how of JB and KR that precisely spans the range of techniques required to advance such an approach, namely JB’s expertise in the molecular computation of electron transfer reactions and that of KR’s group in the multi-scale modelling of processes from the electronic to the mesoscale. The new implementation is designed to access length and time scales unreachable with existing NAMD methods, and will so open the door for ground breaking new insight into the charge transport mechanism and open up calculations on large application-relevant systems.

The latter capability will be directly exploited in the close collaboration with PMB and his group, who has world-leading expertise in the fabrication and characterization of OS materials for use in OPV devices. Together with PMB we will investigate structure-charge transport relationships in OS. By combining theory and experiment, we would like to understand how the solid state structure, specifically crystal packing and the presence of defects and interfaces between crystalline and amorphous domains affect the charge transport in these materials. Here, a molecular scale understanding of the electronic processes that happen at organic interfaces is crucial to inform the engineering of high performance OS, and ultimately the fabrication of next-generation OPV cells with unprecedented efficiencies.

TUM-IAS funded doctoral candidate:
Patrick Gütlein, TUM Department of Chemistry

Publications by the Focus Group

2018

  • Blumberger, Jochen: Electron transfer and transport through multi-heme proteins: recent progress and future directions. Current Opinion in Chemical Biology 47, 2018, 24-31 more…
  • Futera, Zdenek; Blumberger, Jochen: Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S Bonds. Journal of Chemical Theory and Computation 15 (1), 2018, 613-624 more…
  • Garg, Kavita; Ghosh, Mihir; Eliash, Tamar; van Wonderen, Jessica H.; Butt, Julea N.; Shi, Liang; Jiang, Xiuyun; Zdenek, Futera; Blumberger, Jochen; Pecht, Israel; Sheves, Mordechai; Cahen, David: Direct evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromes. Chemical Science 9 (37), 2018, 7304-7310 more…
  • Giannini, Samuele; Carof, Antoine; Blumberger, Jochen: Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation. The Journal of Physical Chemistry Letters 9 (11), 2018, 3116-3123 more…
  • Gittus, Oliver R.; von Rudorff, Guido Falk; Rosso, Kevin M.; Blumberger, Jochen: Acidity Constants of the Hematite - Liquid Water Interface from Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters 9 (18), 2018, 5574-5582 more…
  • Manna, Debashree; Blumberger, Jochen; Martin, Jan M. L.; Kronik, Leeor: Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals. Molecular Physics 116 (19-20), 2018, 2497-2505 more…

2017

  • Carof, Antoine; Giannini, Samuele; Blumberger, Jochen: Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping. The Journal of Chemical Physics 147 (21), 2017, 214113 more…
  • Futera, Zdenek; Blumberger, Jochen: Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach. The Journal of Physical Chemistry C 121 (36), 2017, 19677-19689 more…
  • Jiang, Xiuyun; Futera, Zdenek; Ali, Md. Ehesan; Gajdos, Fruzsina; von Rudorff, Guido F.; Carof, Antoine; Breuer, Marian; Blumberger, Jochen: Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC. Journal of the American Chemical Society 139 (48), 2017, 17237-17240 more…
  • Oberhofer, Harald; Reuter, Karsten; Blumberger, Jochen: Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews 117 (15), 2017, 10319-10357 more…
  • Yang, Hui; Gajdos, Fruzsina; Blumberger, Jochen: Intermolecular Charge Transfer Parameters, Electron-Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C60. The Journal of Physical Chemistry C 121 (14), 2017, 7689-7696 more…