Atomistic structure of the Si(100)–SiO[sub 2] interface: A synthesis of experimental data

Bongiorno, Angelo; Pasquarello, Alfredo
August 2003
Applied Physics Letters;8/18/2003, Vol. 83 Issue 7, p1417
Academic Journal
We construct atomistic models of the Si(100)–SiO[sub 2] interface in accord with available experimental data. Combining classical and first-principles simulation methods, we generate transition structures from crystalline silicon to disordered SiO[sub 2]. 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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