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Combined Density Functional Theory and Microkinetics Study to Predict Optimum Operating Conditions of Si(100) Surface Carbonization by Acetylene for High Power Devices by Nachimuthu, Santhanamoorthi (author);Chen, Tsung-Ruei (author);Yeh, Chen-Hao (author);Hong, Lu-Sheng (author);Jiang, Jyh-Chiang (author) is a Materials Science article available to read on EtoBox.

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The Si(100) surface carbonization mechanisms by acetylene are explored using density functional theory calculations combined with microkinetic simulations. The most stable acetylene adsorption geometries and their subsequent decomposition mechanisms to form a carbon dimer on the Si surface are investigated. Microkinetics simulations are further used to examine the optimal reaction conditions for obtaining a single-crystalline silicon carbide (SiC). We find that the carbon dimer (C\*) as an end-bridge structure can be formed at 560 K, and the maximum of C\* can be obtained near 640 K. The acetylene adsorbed via the di-σ configuration starts to dehydrogenate when the heating rate is too fast and will form two possible carbon dimers (di-C\* and C\*), which will lead to a polycrystalline SiC buffer layer. We predict that 750 K and 10 bar will be the optimum temperature and pressure for obtaining a single-crystalline SiC buffer layer, respectively.

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Author

Nachimuthu, Santhanamoorthi (author);Chen, Tsung-Ruei (author);Yeh, Chen-Hao (author);Hong, Lu-Sheng (author);Jiang, Jyh-Chiang (author)

Publisher

American Chemical Society (ACS)

Published

2021

Language

EN

Field

Materials Science (Physical Sciences)