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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/10842

Title: Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study
Authors: Nishio, Kengo
Ozaki, Taisuke
Morishita, Tetsuya
Shinoda, Wataru
Mikami, Masuhiro
Issue Date: 2008-02-27
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 77
Number: 7
Start page: 075431-1
End page: 075431-13
DOI: 10.1103/PhysRevB.77.075431
Abstract: In a previous molecular dynamics study, we predicted a polyicosahedral Si nanostructure which has a Si_<20> fullerene cage per icosahedral Si_<100> nanodot. The unique cage structure is distinct from the crystalline diamond Si nanostructure. Encapsulating a guest atom into the Si_<20> cage allows us to tune the electronic and optical properties. Here, we report on a systematic first-principles study of the effect of the sodium and iodine doping on the physical properties of the hydrogen-terminated polyicosahedral Si nanostructures. Our calculations reveal the strongly guest-dependent and size-dependent physical properties of the polyicosahedral Si nanostructures: (1) the semiconducting guest-free polyicosahedral nanowire becomes metallic by the sodium and iodine doping, (2) the quantum confinement effect is observed in the icosahedral and polyicosahedral nanodots, and (3) the radiative recombination rate comparable to the luminescent amorphous Si nanostructures is expected from some of the Na- and I-doped polyicosahedral nanostructures. From these results, we assert that the polyicosahedral Si nanostructures are promising candidates for the building blocks of the future nanoscale optoelectronic devices.
Rights: Kengo Nishio, Taisuke Ozaki, Tetsuya Morishita, Wataru Shinoda, and Masuhiro Mikami, Physical Review B, 77(7), 2008, 075431. Copyright 2008 by the American Physical Society. http://link.aps.org/doi/10.1103/PhysRevB.77.075431
URI: http://hdl.handle.net/10119/10842
Material Type: publisher
Appears in Collections:z10-10-1. 雑誌掲載論文 (Journal Articles)

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