Electronic structure of the arsenic-passivated ...
|Title||Electronic structure of the arsenic-passivated Si(111) surface|
|Author(s)||W. P. Engle, Kenneth W. Sulston, S. M. Bose|
|Journal||Physical Review B|
|Abstract||An empirical tight-binding (ETB) approach combined with a Green's-function (GF) method has been employed to investigate the electronic structure of the Si(111) and arsenic-passivated Si(111) surfaces. An accurate silicon band structure has first been developed keeping up to second-nearest-neighbor terms in the Hamiltonian. The ETB-GF approach has allowed the calculation of the local density of states (LDOS) at various atomic layers of the semi-infinite samples. It has also been possible to calculate the contribution of the individual atomic orbitals to the LDOS. The results obtained for the arsenic-passivated Si surface provide the position and strength of localized surface states as well as the density of the bulk states in the valence band, the band gap, and the conduction band. The calculated localized states reproduce the existing experimental data and other partial calculations. Furthermore, this calculation predicts a localized state in the conduction band, which has so far not been studied experimentally.|
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