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Effects of Defect, Doping, Geometrical Configuration, and Size on Plasmon Excitations for Three Silicon Nanostructures

We investigate systematically the plasmon excitations for three silicon (Si2, Si6, and Si10) nanostructures (NS) based on time-dependent density functional theory and find that there are two obvious plasmon structures (π-like and π–σ plasmons) in Si2 and Si10 NS, but only one π–σ plasmon is found in Si6 NS. Meanwhile, their plasmon excitations are rather sensitive to the polarization direction, especially for Si6 NS which is highly desirable for photosensitive switch materials in the visible region. Additionally, we also analyze in detail the effects of defect, doping, geometrical configuration, and size on their plasmon excitations and find that defects in Si10 NS would suppress the π–σ plasmon excitations but enhance the π-like plasmon peak intensities in the visible region. When the defected Si10 NS are offset by other atoms, their π–σ plasmon excitations are increased, but their π-like plasmon peak intensities are nearly unchanged, which indicates that the Si atom with threefold coordination is more b...