Quantum confinement and surface chemistry of 0.8-1.6 nm hydrosilylated silicon nanocrystals

doi:10.1088/1674-1056/23/7/076102

Abstract In the framework of density functional theory (DFT), we have studied the electronic properties of alkene/alkyne-hydrosilylated silicon nanocrystals (Si NCs) in the size range from 0.8 nm to 1.6 nm. Among the alkenes with all kinds of functional groups considered in this work, only those containing -NH₂ and -C₄H₃S lead to significant hydrosilylation-induced changes in the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of an Si NC at the ground state. The quantum confinement effect is dominant for all of the alkene-hydrosilylated Si NCs at the ground state. At the excited state, the prevailing effect of surface chemistry only occurs at the smallest (0.8 nm) Si NCs hydrosilylated with alkenes containing -NH₂ and -C₄H₃S. Although the alkyne hydrosilylation gives rise to a more significant surface chemistry effect than alkene hydrosilylation, the quantum confinement effect remains dominant for alkyne-hydrosilylated Si NCs at the ground state. However, at the excited state, the effect of surface chemistry induced by the hydrosilylation with conjugated alkynes is strong enough to prevail over that of quantum confinement.

Keywords: silicon nanocrystals hydrosilylation quantum confinement surface chemistry

Received: 24 September 2013
Revised: 09 January 2014
Accepted manuscript online:

PACS:	61.46.Hk	(Nanocrystals)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	12.38.Aw	(General properties of QCD (dynamics, confinement, etc.))
	47.55.dr	(Interactions with surfaces)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2013CB632101), the National Natural Science Foundation of China for Excellent Young Researchers (Grant No. 61222404), the Research and Development Program of Ministry of Education of China (Grant No. 62501040202), and the 2012 UAlberta MOST Joint Research Laboratories Program, China.

Corresponding Authors: Yang De-Ren
E-mail: mseyang@zju.edu.cn

About author: 61.46.Hk; 71.15.Mb; 12.38.Aw; 47.55.dr

Cite this article:

Pi Xiao-Dong (皮孝东), Wang Rong (王蓉), Yang De-Ren (杨德仁) Quantum confinement and surface chemistry of 0.8-1.6 nm hydrosilylated silicon nanocrystals 2014 Chin. Phys. B 23 076102

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Quantum confinement and surface chemistry of 0.8-1.6 nm hydrosilylated silicon nanocrystals

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