1. First principles study of hole transport properties in amorphous polyethylene: Effect of bromine doping.
- Author
-
Sato, Masahiro, Kumada, Akiko, and Hidaka, Kunihiko
- Subjects
AMORPHOUS alloys ,POLYETHYLENE ,BROMINE ,OLIGOMERS ,SEMICONDUCTOR doping - Abstract
The effect of bromine (Br 2) doping on the hole transfer properties in amorphous polyethylene (PE) oligomer is studied by utilizing a multi-scale computational approach without adopting any empirical models. The computational method comprises molecular dynamics simulations, quantum chemical calculations, and kinetic Monte Carlo simulations. The electronic structure of the Br 2 /PE oligomer cluster and the ionization energies of Br 2 and PE oligomer showed that no impurity states are introduced in the HOMO-LUMO gap of PE oligomers upon Br 2 doping, i.e., holes tend to hop between PE oligomers instead of residing in Br 2. Nevertheless, owing to the increase of electronic couplings between PE oligomers due to the occupied states of Br 2 , the hole mobility is increased by an order of magnitude with Br 2 doping. In addition, the hole mobility activation energy was decreased upon Br 2 doping, even though the activation energies of hole hopping rates remain the same. The computational results are consistent with experimental observations in literature and imply that the hole mobility in PE is increased by the bridge mediated hole transfer. [ABSTRACT FROM AUTHOR]
- Published
- 2018
- Full Text
- View/download PDF