Electronic properties of the Si/SiO2 interface from first principles
Unoccupied oxygen p-projected densities of states, calculated from first principles in a model Si/SiO(2) interface, are found to reproduce trends in recent atomic resolution electron energy-loss spectra [D. A. Muller et al., Nature (London) 399, 758 (1999)]. The shape of the unoccupied states and the magnitude of the local energy gap are explicitly related to the number of O second neighbors of a given oxygen atom. The calculated local energy gaps of the oxide become considerably smaller within 0.5 nm of the interface, suggesting that the electronic properties do not change abruptly at the interface.
Neaton
JB
Cornell Center for Materials Research and Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853-2501, USA.
Muller
DA
Ashcroft
NW