First-principles study of Si34-xGex clathrates: Direct wide-gap semiconductors in Si-Ge alloys

K. Moriguchi, S. Munetoh, A. Shintani

研究成果: ジャーナルへの寄稿学術誌査読

110 被引用数 (Scopus)

抄録

Energetics and electronic states of Si34-xGex clathrate alloys have been investigated. The atomistic structures, the equations of state, and the lineup of band structures for these clathrates are calculated using the Vanderbilt ultra-soft pseudopotential method within the local-density-functional formalism. Some of these Si34-xGex clathrate alloys with an ideal Fd3̄m symmetry are found to have direct band gap at the π/a(111) (L) point in the Brillouin zone. The entire band gap of the Si34-xGex alloys is predicted to range between 1.2 and 2.0 eV. The total-energy difference between these clathrate alloys and the well-known sp3 Si-Ge alloys is less than 0.08 eV/atom. A method to synthesize these clathrate systems is also discussed. These Si-Ge clathrate alloys may find applications in optoelectronics semiconductor devices based on the Group-IV elements.

本文言語英語
ページ(範囲)7138-7143
ページ数6
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
62
11
DOI
出版ステータス出版済み - 9月 15 2000
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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