Premium
First principles calculation of the optical properties and stability of hydrogenated silicon clusters
Author(s) -
Hirao Masahiko,
Uda Tsuyoshi
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520433
Subject(s) - photoluminescence , pseudopotential , dangling bond , dipole , silicon , excited state , chemistry , band gap , molecular physics , density functional theory , atomic physics , stokes shift , chemical physics , materials science , computational chemistry , optoelectronics , physics , luminescence , organic chemistry
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.