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    題名: Structural and electronic properties of wide band gap silicon carbon nitride materials : a first-principles study
    作者: Chen, C.-W.;Lee, Ming-hsien;Chen, L.-C.;Chen, K.-H.
    貢獻者: 淡江大學物理學系
    關鍵詞: Silicon carbon nitride;First-principles;Band structure;Wide band gap
    日期: 2004-08
    上傳時間: 2009-12-31 10:10:06 (UTC+8)
    出版者: Switzerland: Elsevier
    摘要: First-principles calculations have been carried to study the structural and electronic properties of the series of α-silicon carbon nitride crystals which have been successfully synthesized and demonstrate interesting mechanical, electronic, optical properties. The bulk modulus values of the SiCN structures have been observed to progressively increase up as more C atoms substituted for Si atoms in the crystal due to strong covalent CN bonds compared to SiN bonds. The band structure calculations indicate that the electronic properties of the α-SiCN crystals are closer to α-Si3N4 than to α-C3N4. In addition, to improve the underestimation of local density approximation, we implement the generalized density functional scheme to correct the band gap values for SiCN crystals. The size of the band gap for α-Si2CN4 after gap opening shows a value of 3.82 eV which demonstrates a good approximation with that of the Si-rich SiCN crystals measured by the piezoreflectance spectroscopy, ranging from 3.81 to 4.66 eV.
    關聯: Diamond and Related Materials 13(4-8), pp.1158-1165
    DOI: 10.1016/j.diamond.2003.11.084
    顯示於類別:[物理學系暨研究所] 期刊論文

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