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Studies on Optical Properties of Si-220 Nanoclusters via Time-dependent Density Functional Theory Calculations

TitleStudies on Optical Properties of Si-220 Nanoclusters via Time-dependent Density Functional Theory Calculations
Publication TypeJournal Article
Year of Publication2016
AuthorsYang, WH, Lu, WC, Xue, XY, Zang, QJ, Wang, CZ
JournalChemical Research in Chinese Universities
Volume32
Pagination1028-1033
Date Published12
Type of ArticleArticle
ISBN Number1005-9040
Accession NumberWOS:000393053600025
Keywordschemistry, electronic-structure, luminescence, nanoparticles, Optical property, shell, si nanocrystals, Si-220 nanocluster, silicon quantum dots, surface-plasmon resonance, theory(TD-DFT), Time-dependent density functional
Abstract

The optical properties of bare and hydrogen passivated Si-220 nanoclusters(NCs) in four typical motifs(i.e., bulk-like, onion-like, bucky-diamond and icosahedral motifs) were studied via time-dependent density functional theory(TD-DFT) calculations. The calculation results show that there is a significant blue shift in the optical absorption spectra when the Si NCs are passivated with hydrogen. A strong absorption peak in the visible light region appears for the hydrogenated bulk-like, onion-like and bucky-diamond Si NCs.

DOI10.1007/s40242-016-6085-7
Custom 1

Exploratory Theory

Short TitleChem. Res. Chin. Univ.
Alternate JournalChem. Res. Chin. Univ.