Determination of charge-trapping sites in saturated and aromatic polymers by quantum chemical calculation

Abstract

We studied the trapping of positive and negative charges in the chemical structures of polymers under a high electric field using a space charge measurement system. Positive charges accumulated in low-density polyethylene (LDPE), whereas positive and negative charges accumulated in polyimide (Kapton) and also in ethylene tetrafluoroethylene (ETFE) subjected to electron beam irradiation. To determine the charge-trapping sites in the chemical structures, a quantum chemical calculation was carried out using Density Function Theory (DFT) with Gaussian 09. The relationship between the energy band and the isosurface of orbital electrons at various energy levels was obtained. A three-dimensional (3D) electrostatic potential distribution map was obtained for positively and negatively charged polymers to determine the relationship between a trapping site and the charge accumulation center in the 3D potential distribution map. Positive and negative charges in Kapton and ETFE films are trapped in trapping sites in chemical structures and the positive charges in an LDPE film are trapped in physical defects.