氧化锌上涂覆聚乙烯亚胺降低功函数的双电-双层模型：全原子分子动力学模拟（ad . Theory Simul. 1/2025）

IF 2.9 4区工程技术 Q1 MULTIDISCIPLINARY SCIENCES

Advanced Theory and Simulations Pub Date : 2025-01-10 DOI:10.1002/adts.202570001

Rikuo Suzuki, Antonio De Nicola, Junji Kido, Hiroyuki Matsui, Giuseppe Milano

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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)

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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)

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.

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来源期刊

Advanced Theory and Simulations Multidisciplinary-Multidisciplinary

CiteScore

5.50

自引率

3.00%

发文量

221

期刊介绍： Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including: materials, chemistry, condensed matter physics engineering, energy life science, biology, medicine atmospheric/environmental science, climate science planetary science, astronomy, cosmology method development, numerical methods, statistics