[25a-22B-1~10] 12.4 Organic light-emitting devices and organic transistors

11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[25a-22B-9] All-atom Model Molecular Dynamics Calculations of Polyethyleneimine-Zinc Oxide Interface

〇Rikuo Suzuki¹, Antonio De Nicola², Junji Kido¹, Giuseppe Milano³, Hiroyuki Matsui¹ (1.ROEL, Yamagata Univ., 2.Scuola Superiore Meridionale, 3.Univ. of Naples Federico II)

Keywords:

Organic semiconductor device,Electrode interface,Molecular dynamics simulation

The application of polyethyleneimine (PEI) on the cathode has been shown to improve the stability of organic thin-film devices. We performed molecular dynamics (MD) calculations to model linear and branched PEIs (lPEI, bPEI) and simulate the polymer/ZnO interfaces. The results confirm the formation of an electric double layer at the PEI/vacuum interface, while at the ZnO/PEI interface, N-H adsorption leads to charge density dispersion and a vacuum level shift of about 0.3 V. This reveals a mechanism for improved device stability consistent with the experimental results.