Controlling the emission wavelength by the quantum confinement or the size effect of silicon quantum dots (Si QDs) has a limitation in that it can be only approximately 600 nm or above. To overcome this limitation, in the recent decade, numerous studies have been conducted for reproducing the entire visible range from blue to red from Si QDs by their surface functionalization. In this study, we fabricated alkyl- and amine-passivated Si QDs and investigated their emission mechanism following surface functionalization. We interpreted the emission mechanism of the surface-functionalized Si QDs by combined experimental analysis of the decay time dynamics and density functional theory-based model calculation of the highest occupied molecular orbital-lowest unoccupied molecular orbital electronic structures. Our comprehensive studies could provide insight into the debated problems of the luminescence mechanism of surface-functionalized Si QDs.

通过量子限制或硅量子点（Si QDs）的尺寸效应来控制发射波长的局限性在于其只能为大约600nm或更大。为了克服该限制，在最近十年中，进行了许多研究以通过其表面功能化从Si QD再现从蓝色到红色的整个可见范围。在这项研究中，我们制造了烷基和胺钝化的Si QD，并研究了表面官能化后它们的发射机理。我们通过结合衰变时间动力学的实验分析和基于密度函数理论的最高占据分子轨道-最低未占据分子轨道电子结构的模型计算来解释表面官能化Si QD的发射机理。