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Structural Stability and Electronic Property of Alkaline-Earth Metal Induced Si(111)-(3×2) Surfaces

Abstract

Alkaline-earth metal (Ca, Sr, Ba) induced Si(111)-(3×2) honeycomb chain-channel (HCC) sur- faces have been systematically studied by means of ab initio calculations. The large adsorp- tion energy and anisotropic diffusion energy barriers ensure the high structural stability of one- dimensional HCC structure. Electronic band structures and band-decomposed charge density distributions reveal that the first conduction band and third valence band level are contributed by the surface Si and metal atoms, while the top first and second valence bands are caused by the bulk silicon atoms. These results identify a larger surface band gap of 1.65∼1.68 eV and provide an excellent account for recent experimental observations of 1.7 eV for Sr/Si(111)-(3×2) HCC surface.

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Publication details

The article was received on 09 Jul 2018, accepted on 10 Sep 2018 and first published on 10 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04323J
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Structural Stability and Electronic Property of Alkaline-Earth Metal Induced Si(111)-(3×2) Surfaces

    J. Chai, Z. Li, L. Xu and J. Wang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04323J

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