First Principles Calculations of Band Discontinuity at Ultrathin SiO2/Si Interfaces

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Other Title
  • 極薄ＳｉＯ２／Ｓｉ界面のエネルギー障壁の第一原理計算｀†´
  • 極薄SiO2/Si界面のエネルギー障壁の第一原理計算
  • ゴクウス SiO2 Si カイメン ノ エネルギー ショウヘキ ノ ダイイチ ゲンリ ケイサン

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Abstract

The energy barrier and penetration depth of a hole are studied for ultrathin SiO2/Si interfaces. Layer thickness dependence and injected carrier concentration dependence are calculated for the superlattice structure, by using a first-principles pseudo-potential approach based on the density-functional theory. A new method to evaluate the energy barrier is proposed, which is derived from calculation of both the energy band structure and behavior of the Bloch function. The energy barrier for a hole is reduced with a decrease in Si layer thickness by confinement effect and is reduced also with the monolayer thickness of SiO2. The energy barrier increases by electron injection and decreases by hole injection.

Journal

  • Hyomen Kagaku

    Hyomen Kagaku 24 (9), 550-555, 2003

    The Surface Science Society of Japan

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