First Principles Studies on the Interfaces of Wide Gap Semiconductors

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  • SHIRAISHI Kenji
    Graduate School of Engineering, Nagoya University Graduate School of Pure and Applied Sciences, University of Tsukuba

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  • ワイドバンドギャップ半導体界面の第一原理計算による研究
  • ワイドバンドギャップ ハンドウタイ カイメン ノ ダイイチ ゲンリ ケイサン ニ ヨル ケンキュウ

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Abstract

We have investigated the interfaces of wide gap semiconductors by using first principles calculations. We show that oxidation of SiC induces the formation of C-C bond defects at SiC/SiO2 interfaces which corresponds to the oxidation front of SiC. We also find that this C-C bond formation leads to the formation of shallow interface states near the SiC conduction band bottoms. Moreover, we clarify the mechanism of hole generation on H-terminated diamond surfaces by the adsorption of molecules whose lowest unoccupied molecular orbital (LUMO) levels or single occupied molecular orbitals (SOMO) levels are located lower than the valence band top of H-terminated diamonds.

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  • Hyomen Kagaku

    Hyomen Kagaku 35 (2), 108-113, 2014

    The Surface Science Society of Japan

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