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Ab initio calculations of absolute surface energies of clean and hydrogen covered 3C-SiC(001), (110) and (111) surfaces S. N. Filimonov

By: Filimonov, Sergey NMaterial type: ArticleArticleSubject(s): поверхностная энергия | теория функционала плотностиGenre/Form: статьи в журналах Online resources: Click here to access online In: Materials science forum Vol. 821/823. P. 363-366Abstract: The absolute surface energies of three major low index surfaces of cubic silicon carbide (3C-SiC) are determined by first-principles density functional theory calculations. Calculations show that among clean 3C-SiC surfaces the Si-terminated 3C-SiC(001)-(3x2) surface has the lowest energy. The second and third lowest energy surfaces are the Si-terminated 3C-SiC(111)-(√3x√3) surface and the nonreconstructed 3C-SiC(110) surface. Hydrogen passivation greatly reduces both the absolute surface energies of the low index 3C-SiC surfaces and the surface energy anisotropy. In particular, the surface energies of fully passivated 3C-SiC(110) and (111) surfaces become indistinguishable at hydrogen-rich deposition conditions.
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The absolute surface energies of three major low index surfaces of cubic silicon carbide (3C-SiC) are determined by first-principles density functional theory calculations. Calculations show that among clean 3C-SiC surfaces the Si-terminated 3C-SiC(001)-(3x2) surface has the lowest energy. The second and third lowest energy surfaces are the Si-terminated 3C-SiC(111)-(√3x√3) surface and the nonreconstructed 3C-SiC(110) surface. Hydrogen passivation greatly reduces both the absolute surface energies of the low index 3C-SiC surfaces and the surface energy anisotropy. In particular, the surface energies of fully passivated 3C-SiC(110) and (111) surfaces become indistinguishable at hydrogen-rich deposition conditions.

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