Material properties of semi-conducting polymers

Material properties of semi-conducting polymers


Olga Guskova , Andreas John , Peter Friedel , Varanasi Srinivasa Rao


The research is focused on organic semiconductors which are used in the future technology of organic electronics. We apply a multi-level approach including micro- (ab initio, DFT, CPMD) and mesoscale simulation (full-atomistic MD) to investigate the nanoscale morphologies of bulk heterojunction blend films comprising poly(3-hexylthiophene) and the methanofullerene derivative phenyl-C61-butyric acid methyl ester. DFT provides the information about local system morphology and the electronic properties that are important for device performance. Full-atomistic MD simulations expand the accessible length and time scale to ranges of heterojunction regions (10-1000 nm, ns). Combination of these methods provides a deeper insight into the relations between structural and electronic properties of polymer-based donor/acceptor materials.


QM, DFT and CPMD study of the internal rotation potential of oligothiophenes and QM calculation of phenyl-C61-butyric acid methyl ester

MD simulation of molecular crystals of poly(3-butylthiophene), (3-hexylthiophene) and MD simulation of crystal formation of PCBM

MD simulation of morphological evolution in organic solar cells

Theory of organic photovoltaics: QM calculation of charge transfer properties (charge separation - charge recombination rates) at the donor/acceptor interface


  • O.A. Guskova, C. Schünemann, K.-J. Eichhorn, K. Walzer, M. Levichkova, S. Grundmann, J.-U. Sommer
    Light Absorption in Organic Thin Films: The Importance of Oriented Molecules
    J. Phys. Chem. C 117, (2013), pp 17285–17293
    DOI: 10.1021/jp4048083

  • O.A. Guskova, P.G. Khalatur, A.R. Khokhlov
    Self-assembled polythiophene-based nanostructures: Numerical studies
    Macromolecular Theory and Simulations 18 (2009) 219-246

  • O.A. Guskova, E. Schillinger, P.G. Khalatur, P. Bäuerle, A.R. Khokhlov
    Bioinspired hybrid systems based on oligothiophene and peptides (Ala-Gly)N: computer simulation of adsorption layers
    Polymer Science. Ser. А. 51 (2009) 430-445

  • O.A. Guskova, P.G. Khalatur, A. R. Khokhlov
    “Molecular chimeras”: new design strategies of functional materials
    Nanotechnologies in Russia 3 (2008) 481-493

  • O.A. Guskova, P.G. Khalatur, P. Bäuerle, A. R. Khokhlov
    Silk-Inspired "Molecular Chimeras": Atomistic Simulation of Nanoarchitectures Based on Thiophene-Peptide Copolymers
    Chem. Phys. Lett. 461 (2008) 64-70

  • O.A. Guskova, P.G. Khalatur
    Structure of adsorption layers of oligothiophene derivatives: effect of substitutents
    Polymer Science. Ser. А. 48 (2007) 939-943

  • O.A. Guskova, E. Mena-Osteritz, E.-K. Schillinger, P.G. Khalatur, P. Bäuerle, A.R. Khokhlov
    Self-assembled monolayers of β-alkylated oligothiophenes on graphite substrate: molecular dynamics simulation
    J. Phys. Chem. C. 111 (2007) 7165-7174

    Material properties of semi-conducting polymers
    Material properties of semi-conducting polymers