Optimal surface functionalization of silicon quantum dots

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Article number244714
Journal / PublicationJournal of Chemical Physics
Volume128
Issue number24
Publication statusPublished - 2008

Abstract

Surface functionalization is a critical step for Si nanocrystals being used as biological probes and sensors. Using density-functional tight-binding calculations, we systematically investigate the optical properties of silicon quantum dots (SiQDs) with various termination groups, including H, CH 3, NH2, SH, and OH. Our calculations reveal that capping SiQDs with alkyl group (-Si-C-) induces minimal changes in the optical spectra, while covering the surface with NH2, SH, and OH results in evident changes compared to hydrogenated SiQDs. The structural deformations and electronic property changes due to surface passivation were shown to be responsible for the above-described features. Interestingly, we find that the optical properties of SiQDs can be controlled by varying the S coverage on the surface. This tuning effect may have important implications in device fabrications. © 2008 American Institute of Physics.

Citation Format(s)

Optimal surface functionalization of silicon quantum dots. / Li, Q. S.; Zhang, R. Q.; Lee, S. T. et al.
In: Journal of Chemical Physics, Vol. 128, No. 24, 244714, 2008.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review