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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 36: Organic Electronics and Photovoltaics IV
CPP 36.3: Vortrag
Donnerstag, 20. März 2025, 15:30–15:45, H38
Grain Boundaries and Charge Mobility in Organic Semiconductors: A Non-Adiabatic Molecular Dynamics Approach — •Sonali Garg1, Farhad Ghalami1, Sebastian Schellhammer2, and Marcus Elstner1 — 1Karlsruhe Institute of Technology, Karlsruhe, Germany — 2Technische Universität Dresden, 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 traps or potential barriers that reduce charge carrier mobility. This study investigates the influence of the GB characteristics, including misorientation angles and GB width, on charge carrier mobility and compares the results with intrinsic mobility. Non-Adiabatic Molecular Dynamics (NAMD) simulations, employing 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 GB 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: organic semiconductors; grain boundaries; charge transport; non-adiabatic molecular dynamics simulations; fewest switches surface hopping