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Conflict of Interest: In relation to this article, we declare that there is no conflict of interest.

Publication history: Received April 20, 2014
Accepted June 24, 2014

This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Exploration for the potential precursors for zirconium carbide atomic layer deposition via comprehensive computational mechanistic study of the gas phase decomposition of neopentyl zirconium derivatives

Yong Sun Won^†

Department of Chemical Engineering, Pukyong National University, Busan 608-739, Korea

Korean Journal of Chemical Engineering, November 2014, 31(11),
10.1007/s11814-014-0177-1

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Abstract

We previously reported the probable gas phase decomposition mechanism of tetraneopentyl zirconium (ZrNp4) under typical MOCVD (metalorganic chemical vapor deposition) conditions (400 to 800 ℃) using computational thermochemistry. By the same approach, we performed a mechanistic study of the gas phase decomposition of trineopentyl zirconium monochloride (ZrNp3Cl) to evaluate its possibility as a CVD precursor for ZrC film growth. It was demonstrated that strong Zr-Cl bonding would require much higher growth temperatures to drive the gas phase_x000D_ decomposition of ZrNp3Cl, compared to ZrNp4. The higher temperature growth would pose the problem of accelerated gas phase parasitic reactions, which potentially hamper ZrC deposition on the surface. However, strong Zr-Cl bonding offers the possibility of ZrC ALD (atomic layer deposition) using dineopentyl zirconium dichloride (ZrNp2Cl2), and a postulated scheme is presented based on the results from the gas phase decomposition study of ZrNp4 and/or ZrNp3Cl.

Keywords

Trineopentyl Zirconium Monochloride Dineopentyl Zirconium Dichloride Tetraneopentyl Zirconium Zirconium Carbide Chemical Vapor Deposition Atomic Layer Deposition Density Functional Theory

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