Dual Electric-Double-Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All-Atom Molecular Dynamics Simulations (Adv. Theory Simul. 1/2025)

Abstract

All-atom molecular dynamics simulations allow us to investigate the conformation of polyethyleneimine on zinc oxide surfaces. The cover picture illustrates that the coil geometry of the polyethyleneimine reduces the work function of zinc oxide cathodes and enhances the performance of organic optoelectronic devices such as organic light-emitting diodes. For further information, see article number 2400708 by Rikuo Suzuki, Antonio De Nicola, Junji Kido, Hiroyuki Matsui, Giuseppe Milano.