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Material Properties of Semi-Conducting Polymers

Collaborators:

Olga Guskova, Maria Montagna, Markus Koch, Deyan Raychev

Introduction:

Organic electronics plays an increasingly important role in the semiconductor world. We focus on the simulation of charge transport in organic electronic devices to elucidate the interplay between molecular properties of the organic material and thin film architecture with an emphasis on the understanding the role of interface: organic/inorganic and organic/organic. The multiscale simulation approach starts from the quantum mechanics level and proceeds to the micro- (full-atomistic molecular dynamics) and mesoscopic (dissipative particle dynamics) scale via several intermediate steps. The QM description begins from the fundamental properties of interfaces relevant for organic devices. To account for the crucial role of conformational disorder at these interfaces, the applied strategy is extended to all-atom molecular dynamics simulation and coarse-grained techniques. The charge mobility, charge generation and recombination rates, i.e. the macroscopic material properties will be calculated within the Marcus theory. The main aim in these studies is either to explain unexpected experimental observations or to predict materials with novel properties.

Topics

Multiscale Modeling of Materials for Organic Electronics

(People: Olga Guskova and Deyan Raychev)

Processes and Properties of Organic/Inorganic Interfaces and Hybrids

(People: Olga Guskova, Maria Montagna and Markus Koch)

Highlights:

  1. D. Raychev, O. Guskova, G. Seifert, J.-U. Sommer
    Conformational and electronic properties of small benzothiadiazole-cored oligomers with aryl flanking units: Thiophene versus furan
    Comput. Mater. Sci. 127 (2017) 287-298  
  2. M.V. Makarova, S.G. Semenov, O.A. Guskova
    Computational study of structure, electronic, and microscopic charge transport properties of small conjugated diketopyrrolopyrrole-thiophene molecules
    Int. J. Quantum Chem. 116 (2016) 1459-1466  
  3. M. Grenzer, O. Guskova, V. Toshchevikov, D. Ivaneyko
    Field controllable polymer hybrids in action
    International Innovation 200 (2016) 58-60  
  4. S.R. Varanasi, O. Guskova, A. John, J.-U. Sommer
    Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration
    J. Chem. Phys. 142 (2015) 224308

Funding

  • DFG, Project GU1510/3-1
  • ESF, Project AG10 „CoSiMa“ at Dresden Center for Computational Materials Science (DCMS), TUD