Molecular Dynamics Study of the Complexation Mechanism of Functional Groups with Copper Formate
Li Liu (Wuhan University of Technology)
Haojie Ma (Wuhan University of Technology)
Yuan Yuan (Wuhan University of Technology)
Xianglong Jia (Wuhan University of Technology)
Willem D. Van Driel (TU Delft - Electrical Engineering, Mathematics and Computer Science)
Guoqi Zhang (TU Delft - Electrical Engineering, Mathematics and Computer Science)
Zhiwen Chen (Wuhan University)
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Abstract
Flexible printed electronics (FPE) technology has a broad application prospect due to their low cost and energy consumption. Copper-Based nanoinks have emerged as viable substitutes for precious metals owing to their excellent electrical conductivity and affordability. However, their tendency toward oxidative agglomeration remains a challenge, which requires to be optimized through strategies like low-temperature sintering and metal-organic decomposition (MOD). In this study, copper formate was selected as the precursor, and four complexing agents including 2-amino-2-methyl-1-propanol (AMP), 2-amino-2-methyl-1,3-propanediol (AMPD), isopropanol (IPA), and isopropylamine were evaluated, respectively. Molecular dynamics (MD) simulations were employed to investigate how different functional groups (-NH2, -OH, -CH3) influence the coordination mechanism with Cu2 ions. The results show that Cu2 mainly coordinated with hydroxyl and amine groups. Among the four complexing agent systems, the IPA system had the most complete complexation decomposition, produced the most gases (~ 57%) and the least organic residues (~16.26%), and showed to be the most suitable for the configuration of copper inks.