Abstract
As a leading surface-modification approach, hydrosilylation is critical to the practical use of silicon nanocrystals (Si NCs). However, the effect of hydrosilylation-induced surface chemistry on the electronic and optical properties of Si NCs is rather limitedly understood. By means of first-principles calculation at 0 K we show thermodynamically favored surface bonding for hydrosilylation of 1.4 nm Si NCs and the relative reactivity of alkenes and alkynes. The optical properties of hydrosilylated Si NCs are elucidated on the basis of their energy-level schemes and radiative recombination rates. The chain length (up to C12) of ligands hardly affects the absorption and emission of Si NCs. The increase of the surface coverage (up to 29%) of ligands causes the absorption onset to slightly redshift, hardly rendering changes to the light emission from Si NCs. As an added advantage, hydrosilylation may lead to enhanced light emission from Si NCs. Radiative recombination is very sensitive to surface chemistry fo...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
