Document Detail

Surface modification of chlorine-passivated silicon nanocrystals.
MedLine Citation:
PMID:  23287967     Owner:  NLM     Status:  Publisher    
Theoretical understanding of the surface modification of Cl-passivated silicon nanocrystals (Si NCs) is rather limited, in stark contrast to that for H-passivated Si NCs. We now investigate four surface-modification schemes (silanization, alkylation, alkoxylation and aminization) that have been experimentally adopted for Cl-passivated Si NCs in the framework of density functional theory. It is found that aminization most significantly affects the electronic structures of Si NCs by raising the highest occupied molecular orbital (HOMO). The effect of aminization depends on the substituents of amines, rather than the coverage of amine-derived ligands at the NC surface. The lowest unoccupied molecular orbital (LUMO) is more sensitive to the NC size than the HOMO. Only the HOMO is sensitive to surface modification. All the aminization leads to the decrease of the HOMO-LUMO gap despite that the dominant role of quantum confinement effect is maintained in most cases. The current results contribute to the understanding of the optical behavior of Si NCs derived from the surface modification of Cl-passivated ones.
Rong Wang; Xiaodong Pi; Deren Yang
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-4
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, China.
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