A Computational Probe into the Dissolution Inhibitation Effect of Diazonaphthoquinone Photoactive Compounds on Positive Tone Photosensitive Polyimides

Abstract

Positive tone photosensitive polyimides (p-PSPIs) composed of poly­(amic acid) (PAA) and a diazonaphthoquinone photoactive compound (DNQ PAC) have been greatly contributed to the progress of microelectronics. However, the relationships among PAC molecular structures, hydrogen-bonding interactions, and dissolution inhibitation for p-PSPIs have not been well understood. In this study, multiscale molecular modeling was utilized to evaluate such relationships. Density functional theory (DFT) calculations were used to predict the polarity of various DNQ PAC models and their corresponding indenylidene ketene (IK) compounds. Molecular dynamics (MD) simulations were performed to mimic the interactions between DNQ PAC and PAA polymer chains by calculating parameters such as the energy of mixing (ΔE mix) and Flory–Huggins parameter (χAB). The computational results showed that χAB values of PACs containing mono functional phenols significantly differed before and after UV exposure. Their corresponding suppositional p-PSPI films were found to form a “skin layer” by covering a high concentration of PAC on the surface of the film. Experimental dissolution behavior measurements of selected p-PSPI films strongly supported the computational observations. Succinctly, this work demonstrated the applicability of atomistic molecular simulations for the evaluation of dissolution inhibitation effect of DNQ PACs and to understand the possible dissolution inhibition mechanisms of p-PSPIs.

Optimized Magnetodielectric Coupling on High-Temperature Polymer-Based Nanocomposites

“…In addition, they are also applied in fuel cells or battery separation membranes. Another interesting feature is related to their photophysical properties (absorption and fluorescence), with many applications in photovoltaic, electrochromic, photochromic, thermo-optical, and/or electroluminescent devices. − …”

Synthesis of highly transparent and thermally stable copolyimide with fluorine‐containing dianhydride and alicyclic dianhydride

“…The film sample dimension was 240 mm × 4 mm × H 2 for the CTE measurement, which was performed up to the annealing temperature to eliminate the internal stresses in films. Density functional theory (DFT) calculations were carried out using DMoL3 module as implemented in BIOVIC Material Studio 6.1 . The PW91 functional with the large basis set (DNP 4.0) was used to optimize the configuration of the PI structures.…”

Exploration of photosensitive polyimide as the modification layer in thin film microcircuit

“…In recent years, photosensitive polyimide has been widely used as encapsulants or insulation material, such as buffer coating, passivation layer, shielding material, wafer packaging materials etc. The organic material polyimide can form a uniform surface morphology after treatment with suitable gas and temperature conditions, which can provide excellent performance as the insulating layer of a microcircuit [4][5][6][7][8][9][10][11][12][13][14][15][16] . The best heating rate of PI is 5 °C/min [5] .…”