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Theoretical study on the structures and optical absorption of Si-172 nanoclusters

TitleTheoretical study on the structures and optical absorption of Si-172 nanoclusters
Publication TypeJournal Article
Year of Publication2015
AuthorsQin, W, Lu, WC, Xia, LH, Zhao, LZ, Zang, QJ, Wang, CZ, Ho, KM
JournalNanoscale
Volume7
Pagination14444-14451
Date Published09
Type of ArticleArticle
ISBN Number2040-3364
Accession NumberWOS:000360117200030
Keywordsatoms, density, dots, electronic-properties, ion mobility measurements, photoluminescence, quantum, relative stability, si nanocrystals, sized silicon clusters, transition
Abstract

The structures and optical properties of silicon nanoclusters (Si NCs) have attracted continuous interest in the last few decades. However, it is a great challenge to determine the structures of Si NCs for accurate property calculation due to the complication and competition of various structural motifs. In this work, a Si-172 NC with a size of about 1.8 nm was investigated using a genetic algorithm combined with tight-binding and DFT calculations. We found that a diamond crystalline core with 50 atoms (1.2 nm) was formed in the Si-172 NC. It can be expected that at a size of about 172 atoms, a diamond crystalline structure can nucleate from the center of the Si NCs. The optical properties of the pure and hydrogenated Si-172 NC structures also have been studied using the TDDFT method. Compared with the pure Si-172 NC, the absorption peaks of the hydrogenated Si-172 NC are obviously blue-shifted.

DOI10.1039/c5nr03408f
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Exploratory Theory

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Photonics