作者: Xiao-Dong Pi , Rong Wang , De-Ren Yang
DOI: 10.1088/1674-1056/23/7/076102
关键词: Quantum dot 、 Hydrosilylation 、 Alkene 、 Density functional theory 、 Ground state 、 Potential well 、 HOMO/LUMO 、 Chemistry 、 Photochemistry 、 Excited state
摘要: In the framework of density functional theory (DFT), we have studied electronic properties alkene/alkyne-hydrosilylated silicon nanocrystals (Si NCs) in size range from 0.8 nm to 1.6 nm. Among alkenes with all kinds groups considered this work, only those containing —NH2 and —C4H3S lead significant hydrosilylation-induced changes gap between highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO) an Si NC at ground state. The quantum confinement effect is dominant for alkene-hydrosilylated NCs At excited state, prevailing surface chemistry occurs smallest (0.8 nm) hydrosilylated —C4H3S. Although alkyne hydrosilylation gives rise a more than alkene hydrosilylation, remains alkyne-hydrosilylated However, induced by conjugated alkynes strong enough prevail over that confinement.