Abstract
We present preliminary quantum chemical results for the Si(100)/SiO2 interface. The interface is modelled by the superposition of three slabs: 1) four layers of silicon crystal to represent the silicon part; the bottom layer is saturated by hydrogen atoms whereas the top layer is at the interface. 2) a layer of oxygen atoms “adsorbed” on this top silicon layer; the interface may thus be primarily viewed as an oxidative adsorption of oxygen. Reconstruction at saturation is weak. The oxidation of the surface silicon atoms under oxygen adsorption leads to Si atoms that have different oxidation numbers, in agreement with XPS results. 3) a few layers of silica added epitaxially; the silica distorts to adapt to the geometry of the silicon crystal beneath. Only half of the oxygen layer is covered by the Si(+IV) ions of the silica. The interface model that results is close to that proposed by Ohdomari et a1. 1 2 but differs by fine geometric details and does not proceed from the same construction.
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Markovits, A., Minot, C. (1998). A theoretical model of the Si/SiO2 interface. In: Garfunkel, E., Gusev, E., Vul’, A. (eds) Fundamental Aspects of Ultrathin Dielectrics on Si-based Devices. NATO Science Series, vol 47. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5008-8_10
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DOI: https://doi.org/10.1007/978-94-011-5008-8_10
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