Physics – Condensed Matter – Materials Science
Scientific paper
2001-02-22
Physics
Condensed Matter
Materials Science
4 pages in two-column format, 2 postscript figures included
Scientific paper
10.1103/PhysRevB.64.193303
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes ranging from classical model-potential molecular dynamics to ab-initio methods. We found that in coordination defect-free samples the band alignment is almost vanishing and independent on interface details. In defect-rich samples, instead, the band alignment is sizeably different with respect to the defect-free case, but, remarkably, almost independent on the concentration of defects. We rationalize these findings within the theory of semiconductor interfaces.
Colombo Luciano
de Gironcoli Stefano
Peressi Maria
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