ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Optical properties and stability of hydrogenated silicon clusters are investigated using density functional pseudopotential calculation. The dipole transitions between the band-edge orbitals are allowed, in contrast to the indirect gap in bulk silicon. Evolution of a small amount of hydrogen atoms enhances the dipole transition, increasing the photoluminescence intensity. Further dehydrogenation creates gap states due to dangling bonds, which may decrease the photoluminescence intensity via nonradiative recombination processes. The Stokes shift is also estimated by calculating the relaxed structure of the excited state within the local density approximation. © 1994 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520433
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