Mr. Pederson et al., ELECTRONIC-STRUCTURE INVESTIGATIONS OF SILOXENIC CLUSTERS AND FILMS, Physical review. B, Condensed matter, 48(23), 1993, pp. 17400-17405
Calculations on two forms of siloxenic clusters and periodic films hav
e been performed to address the unusual luminescence in porous silicon
and to further investigate how the optical gap varies as a function o
f hydroxyl- or hydrogen-passivator concentration. Within conventional
approximations to the density functional theory, our optimized cluster
calculations confirm that low-dimensional siloxenic complexes, of sto
ichiometry [Si]:[O]:H] = 2:1:2, are most stable when the oxygen atoms
form bridging bonds with pairs of silicon atoms. To aid in experimenta
l characterization of siloxenic films, we present equilibrium geometri
es, electronic structures, chemically induced core-level shifts, and j
oint densities of states for two forms of siloxenic clusters.