Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations

ACS Applied Materials & Interfaces
Rahul BhowmikBenjamin J Leever

Abstract

Molecular dynamics (MD) simulations were used to predict the wetting behavior of materials typical of active and hole-transport layers in organic electronics by evaluating their contact angles and adhesion energies. The active layer (AL) here consists of a blend of poly(3-hexylthiophene) and phenyl-C61-butyric acid methyl ester (P3HT:PCBM), whereas the hole-transport layer (HTL) consists of a blend of poly(3,4-ethylenedioxythiophene) and poly(styrenesulfonate) (PEDOT:PSS). Simulations of the wetting of these surfaces by multiple solvents show that formamide, glycerol, and water droplet contact angle trends correlate with experimental values. However, droplet simulations on surfaces are computationally expensive and would be impractical for routine use in printed electronics and other applications. As an alternative, contact angle measurements can be related to adhesion energy, which can be calculated more quickly and easily from simulations and has been shown to correlate with contact angles. Calculations of adhesion energy for 16 different solvents were used to rapidly predict the wetting behavior of solvents on the AL and HTL surfaces. Among the tested solvents, pentane and hexane exhibit low and similar adhesion energy on bo...Continue Reading

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Citations

Jan 12, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Denis Music, Loay Elalfy
Mar 12, 2019·Physical Chemistry Chemical Physics : PCCP·Mohsen ModarresiIgor Zozoulenko
Sep 23, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Junjun WangHui Li

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