Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study

Kengo Nishio, Taisuke Ozaki, Tetsuya Morishita, Wataru Shinoda, and Masuhiro Mikami
Phys. Rev. B 77, 075431 – Published 27 February 2008

Abstract

In a previous molecular dynamics study, we predicted a polyicosahedral Si nanostructure which has a Si20 fullerene cage per icosahedral Si100 nanodot. The unique cage structure is distinct from the crystalline diamond Si nanostructure. Encapsulating a guest atom into the Si20 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.

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  • Received 27 June 2007

DOI:https://doi.org/10.1103/PhysRevB.77.075431

©2008 American Physical Society

Authors & Affiliations

Kengo Nishio1,*, Taisuke Ozaki1,2, Tetsuya Morishita1, Wataru Shinoda1, and Masuhiro Mikami1

  • 1Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan
  • 2Research Center for Integrated Science (RCIS), Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292 Japan

  • *k-nishio@aist.go.jp

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Issue

Vol. 77, Iss. 7 — 15 February 2008

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