A Computational Probe into the Dissolution Inhibitation Effect of Diazonaphthoquinone Photoactive Compounds on Positive Tone Photosensitive Polyimides
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- 作者：Feng Zheng ; Cornelia Gertina Catharina Elizabeth van Sittert ; Qinghua Lu
- 刊名：Journal of Physical Chemistry C
- 出版年：2017
- 出版时间：January 26, 2017
- 年：2017
- 卷：121
- 期：3
- 页码：1704-1714
- 全文大小：685K
- ISSN：1932-7455
文摘
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 (ΔEmix) 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.