Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films
International Journal of Computational and Theoretical Chemistry
Volume 2, Issue 5, September 2014, Pages: 41-45
Received: Oct. 14, 2014; Accepted: Oct. 29, 2014; Published: Nov. 10, 2014
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Authors
Chun Yang, College of Chemistry and Materials, Sichuan Normal University, Chendu, China
XiaoQin Liang, College of Chemistry and Materials, Sichuan Normal University, Chendu, China
Ping Huang, College of Physics and Electronic Engineering, Sichuan Normal University, Chendu, China
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Abstract
We use the DMol3 program based on density functional theory(DFT) to clarify the processes of microcosmic reactions and the particle states in the early growth of BaTiO3 (BTO) thin films. This research is important for optimal preparation and structure control of BTO thin films. After designing and optimizing some possible intermediate states, we find that the molecules may serve as nucleation sites for BTO growth. This occurs by combining TiO2 with BaO molecules to form BaTiO3 with the G conformation, which is similar to a quarter of a BTO unit cell. By virtue of understanding these mechanisms, perovskite-structured BTO thin films are formed.
Keywords
Barium Titanate, Reaction Mechanism, Thin Films Growth, Density Functional Theory, Activation Energy
To cite this article
Chun Yang, XiaoQin Liang, Ping Huang, Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films, International Journal of Computational and Theoretical Chemistry. Vol. 2, No. 5, 2014, pp. 41-45. doi: 10.11648/j.ijctc.20140205.11
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