AVS 58th Annual International Symposium and Exhibition
    Surface Science Division Monday Sessions
       Session SS1-MoA

Paper SS1-MoA6
Molecular Dynamics Simulations of Oligomer Film Stabilization through Ion-Beam Deposition

Monday, October 31, 2011, 3:40 pm, Room 109

Session: Selectivity and Reactivity of Chemisorbed Species
Presenter: Susan Sinnott, University of Florida
Authors: T. Kemper, University of Florida
D. Lee, Lawrence Livermore National Laboratory
S.R. Phillpot, University of Florida
S.B. Sinnott, University of Florida
Correspondent: Click to Email
Ion-beam deposition is used to stabilize conducting oligomer films for use in organic photovoltaic devises. The goal is to prevent structural changes caused by chemical attack, disorder, or desorption, that are known to degrade devise performance. The second-generation reactive empirical bond-order (REBO) potential has been successfully applied to the irradiation and modification of crystalline, polymer and nanostructures, such as carbon nanotubes. In this work the atomic-level processes involved in selective modification of oligomers for optoelectronic applications through thermal energy particle deposition are explored to identify the mechanisms by which different polyatomic ions and radicals assist in the stabilization of oligomer films. In particular, oligmer films of polythiophene are bombarded with incident H, CH2, C2H and thiophene in the hyperthermal regime that involve incident energies of 4-50 eV. The results of classical molecular dynamics simulations with the REBO potential are compared to experimental findings, as well as linearly scaled density-functional theory molecular dynamics results. This work was supported by the NSF (CHE-0809376).