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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 14: French-German Session: Simulation Methods and Modeling of Soft Matter II

CPP 14.2: Vortrag

Montag, 9. März 2026, 17:30–17:45, ZEU/LICH

Multiscale Modeling of Grain Boundary Effects on Charge Transport in Pentacene — •Sonali Garg, Farhad Ghalami, and Marcus Elstner — Karlsruhe Institute of Technology, Karlsruhe, Germany

Organic semiconductors have emerged as crucial materials in the development of electronic and optoelectronic devices due to their exceptional mechanical flexibility, lightweight nature, and cost-effectiveness. However, the presence of grain boundaries (GBs) can significantly impede device performance by introducing structural defects that affect charge-carrier movement and reduce mobility. In this study, we developed a model to investigate the influence of GB characteristics, including misorientation angles and GB width, on charge carrier mobility, and compare the results with intrinsic mobility. Non-Adiabatic Molecular Dynamics (NAMD) simulations, employing the Fewest Switches Surface Hopping (FSSH) approach[1,2,3] were used to model charge transport dynamics. The charge transfer Hamiltonian was constructed using a fragment orbital approach, with its elements computed via the Density Functional Tight Binding (DFTB) method[4,5]. These insights provide a deeper understanding of the effects of GBs on charge-carrier mobility in organic semiconductors.

[1]Spencer. J et al. J. Chem. Phys. (2016) [2]Roosta. S J. Chem.Theory Comput. (2022) [3]Xie. W et al. J. Chem Theory Comput.(2020) [4]Elstner. M et al. Phys. Rev. B (1998) [5]Kubař. T et al. J.Phys. Chem. B (2010)

Keywords: Grain Boundaries; Charge Transport; Non-adiabatic Molecular Dynamics; DFTB; Fewest Switches Surface Hopping