Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Details Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

2010-07-13

arxiv.org/abs/1007.2038v1

Journal of Physics and Chemistry of Solids 72, 1096 (2011)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

6 pages, 5 figures

Scientific paper

10.1016/j.jpcs.2011.06.011

We present a systematic study of the photo-absorption spectra of various Si$_{n}$H$_{m}$ clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT involving full propagation of the time dependent Kohn-Sham equations. Our results for SiH$_{4}$ and Si$_{2}$H$_{6}$ show good agreement with the earlier calculations and experimental data. We find that for small clusters (n<7) the photo-absorption spectrum is atomic-like while for the larger clusters it shows bulk-like behaviour. We study the photo-absorption spectra of silicon clusters as a function of hydrogenation. For single hydrogenation, we find that in general, the absorption optical gap decreases and as the number of silicon atoms increase the effect of a single hydrogen atom on the optical gap diminishes. For further hydrogenation the optical gap increases and for the fully hydrogenated clusters the optical gap is larger compared to corresponding pure silicon clusters.

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