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Atomistic structure of the Si(100)–SiO2 interface: A synthesis of experimental data

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2 Author(s)
Bongiorno, Angelo ; Institut de Théorie des Phénomènes Physiques (ITP), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerlandand Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), CH-1015 Lausanne, Switzerland ; Pasquarello, Alfredo

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We construct atomistic models of the Si(100)–SiO2 interface in accord with available experimental data. Combining classical and first-principles simulation methods, we generate transition structures from crystalline silicon to disordered SiO2. The generation procedure accounts for the density of coordination defects, the amount and location of partially oxidized Si atoms, and the mass density profile, as measured in electron-spin-resonance, photoemission, and x-ray reflectivity experiments, respectively. A variety of model interfaces are obtained, differing by the degree of order in the transition region. © 2003 American Institute of Physics.

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Applied Physics Letters  (Volume:83 ,  Issue: 7 )