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Si(111)面上氮原子薄膜的电子态密度第一性原理计算及分析

吕泉 黄伟其 王晓允 孟祥翔

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Si(111)面上氮原子薄膜的电子态密度第一性原理计算及分析

吕泉, 黄伟其, 王晓允, 孟祥翔

The first-principle calculations and analysis on density of states of silion plane (111) formed by nitrogen film

Lü Quan, Huang Wei-Qi, Wang Xiao-Yun, Meng Xiang-Xiang
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  • 由于氮原子在Si(1 1 1)表面成键的失配度最小,因此考虑Si(1 1 1)取向上用不同百分比的氮原子钝化硅表面悬挂键.由第一性原理计算结果显示,当Si(1 1 1)表面层中的氮原子含量为75%—100%时,带隙展宽并且有局域陷阱态产生. 我们提出相应的局域电子态模型,从而解释了Si基氮膜光致荧光(PL)发光增强实验的物理机理.
    Nitrogen and silicon atoms have the smallest mismatch of bonding in the Si surface (111), and different percentages of nitrogen atoms are adopted to passivate silicon surface dangling bonds in the Si (111) orientation. The first-principle calculations showed that the band gap is broadened and the localized trap states are generated when the nitrogen atom content is 75%—100% in the Si surface (111). Then the corresponding local electronic-state model is proposed, and the physical mechanism of the previous experimental results of the visible PL emission on SiN films is clarified.
    • 基金项目: 国家自然科学基金(批准号:10764002,60966002)资助的课题.
    [1]

    Cracium V, Boyd I W 1994 J. Appl. Phys. 75 1972

    [2]

    Huang M C 2005 J. Xiamen Univ. (Natural Science) 44 874 (in Chinese) [黄美纯 2005 厦门大学学报 (自然科学版) 44 874]

    [3]

    Canham L T 1990 Appl. Phys. Lett. 57 1046

    [4]

    Nobuyoshi, Koshida 1992 Appl. Phys. Lett. 60 030347

    [5]

    Wolkin M V, Jorne J, Fauchet P M 1999 Phys. Rev. Lett. 82 197

    [6]

    Qin G G, Li Y J 2003 Phys. Rev. Lett. 68 085309

    [7]

    Huang W Q, Jin F, Wang H X, Xu L, Wu K Y 2008 Appl. Phys. Lett. 92 221910

    [8]

    Huang W Q, Lü Q, Xu L, Zhang R T, Wang H X, Jin F 2009 Chin. Phys. Lett. 26 026803

    [9]

    Huang W Q, Wang X Y, Zhang R T, Yu S Q, Qin C J 2009 Acta Phys. Sin. 58 4652 (in Chinese) [黄伟其、王晓允、张荣涛、于世强、秦朝建 2009 物理学报 58 4652]

    [10]

    Huang W Q, Lü Q, Zhang R T, Wang X Y, Yu S Q 2009 Chin. Phys. B 18 5066

    [11]

    Cen Z H, Xu J, Liu Y S, Li W, Xu L, Ma Z Y, Huang X F, Chen K J 2006 Appl. Phys. Lett. 89 163107

    [12]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [13]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [14]

    Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471

    [15]

    Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768

    [16]

    Segall M D, Lindan P L D 2002 J. Phys. Cond. Matt. 14 2717

  • [1]

    Cracium V, Boyd I W 1994 J. Appl. Phys. 75 1972

    [2]

    Huang M C 2005 J. Xiamen Univ. (Natural Science) 44 874 (in Chinese) [黄美纯 2005 厦门大学学报 (自然科学版) 44 874]

    [3]

    Canham L T 1990 Appl. Phys. Lett. 57 1046

    [4]

    Nobuyoshi, Koshida 1992 Appl. Phys. Lett. 60 030347

    [5]

    Wolkin M V, Jorne J, Fauchet P M 1999 Phys. Rev. Lett. 82 197

    [6]

    Qin G G, Li Y J 2003 Phys. Rev. Lett. 68 085309

    [7]

    Huang W Q, Jin F, Wang H X, Xu L, Wu K Y 2008 Appl. Phys. Lett. 92 221910

    [8]

    Huang W Q, Lü Q, Xu L, Zhang R T, Wang H X, Jin F 2009 Chin. Phys. Lett. 26 026803

    [9]

    Huang W Q, Wang X Y, Zhang R T, Yu S Q, Qin C J 2009 Acta Phys. Sin. 58 4652 (in Chinese) [黄伟其、王晓允、张荣涛、于世强、秦朝建 2009 物理学报 58 4652]

    [10]

    Huang W Q, Lü Q, Zhang R T, Wang X Y, Yu S Q 2009 Chin. Phys. B 18 5066

    [11]

    Cen Z H, Xu J, Liu Y S, Li W, Xu L, Ma Z Y, Huang X F, Chen K J 2006 Appl. Phys. Lett. 89 163107

    [12]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [13]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [14]

    Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471

    [15]

    Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768

    [16]

    Segall M D, Lindan P L D 2002 J. Phys. Cond. Matt. 14 2717

计量
  • 文章访问数:  8263
  • PDF下载量:  849
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-03-12
  • 修回日期:  2010-04-12
  • 刊出日期:  2010-11-15

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