The Configuration and Evolution of Ti-Si-N Island on TiN(001) Surface: Ab Initio Study

Abstract:

In order to study the evolution of Ti-Si-N film growth, the total energies and absorption energies of the Ti-Si-N islands on TiN(001) surface and the activation energy of the configuration evolution have been calculated with the first principle method. Four configurations of Si-2Ti-2N island have been studied, which are a silicon atom in a 2Ti2N island (Si-in-2Ti2N), a silicon atom by a 2Ti2N island (Si-by-2Ti2N), a titanium atom by a 2N1Ti1Si island (Ti-by-2N1Ti1Si), and a nitrogen atom by a 2Ti1N1Si island (N-by-2Ti1N1Si), respectively. The investigation presents some results. In the growth process of Ti-Si-N film, (1) the Ti and N atoms bonding together to form islands and Si atoms staying outside of TiN islands will lead to the most stable configuration; (2) the Si atom tends to separate from TiN phase, but the configuration evolution is not very easy, the activation energy of the transition from Ti-by-2N1Ti1Si to Si-2Ti2N is about 1.94eV; (3) it shows a tendency for Si atoms to bond with N atoms, rather than with Ti atoms.

• Periodical: Advanced Materials Research (Volumes 295-297)
• Pages: 301-306
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.295-297.301
• Online since: July 2011
• Authors: Xue Jie Liu, Ling Ling Zhao, Yuan Ren, Engelbert Westkaemper, Xin Tan, Hui Ling Jia
• Keywords: Ab Initio, Activation Energy, Configuration Evolution, Film Growth, Ti-Si-N

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