Electronic Structure Engineering Achieved via Organic Ligands in Silicon Nanocrystals

Electronic transport in silicon nanocrystals and nanochains

0167-9317/$ see front matter 2009 Elsevier B.V. A doi:10.1016/j.mee.2009.03.123 q This paper was presented in MNE 2008 c www.mne-conf.org. * Corresponding author. Address: Department of E neering, Imperial College London, South Kensington C Tel.: +44 207 5946232. E-mail address: [email protected] (Z.A.K. D 1 JSPS Fellow. Si nanocrystals and nanochains, prepared by material synthesis, pro...

Size-dependent oxygen-related electronic states in silicon nanocrystals

Silicon nanocrystals embedded in SiO2 were isolated with a selective etching procedure, and the isolated nanocrystals’ excitonic emission energy was studied during controlled oxidation. Nanocrystals having initial diameters, d0, of ,2.9–3.4 nm showed a photoluminescence sPLd blueshift upon oxidatively induced size reduction, as expected from models of quantum confinement. Oxidation of smaller S...

Electronic Structure and Luminescence of 1.1- and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation

The difference between oxide and hydrogen passivation of small Si nanocrystals is explored by all-electron, hybrid functional DFT calculations with unrestricted geometry optimization. Oxide passivation lowers the band gap by about 2.4 eV for Si35 cores and by about 1.5 eV for Si66 cores. The oxide-passivated nanocrystals have optically forbidden, indirect-gap-type transitions whereas the hydrog...

Electronic Structure of Clusters and Nanocrystals

Direct band gap silicon quantum dots achieved via electronegative capping

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