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Al-N共掺杂3C-SiC介电性质的第一性原理计算

周鹏力 郑树凯 田言 张朔铭 史茹倩 何静芳 闫小兵

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Al-N共掺杂3C-SiC介电性质的第一性原理计算

周鹏力, 郑树凯, 田言, 张朔铭, 史茹倩, 何静芳, 闫小兵

First principles calculation of dielectric properties of Al and N codoped 3C-SiC

Zhou Peng-Li, Zheng Shu-Kai, Tian Yan, Zhang Shuo-Ming, Shi Ru-Qian, He Jing-Fang, Yan Xiao-Bing
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  • 采用基于密度泛函理论的第一性原理平面波超软赝势法,建立了未掺杂,Al,N单掺杂和Al-N共掺杂3C-SiC的4种超晶胞模型,并分别对模型进行了几何结构优化,对比研究了其能带结构,态密度分布和介电常数. 计算结果表明:Al掺杂会增大SiC的晶格常数,而N对SiC的晶格影响很小. Al掺杂会导致费米能级进入价带,使3C-SiC成为p型半导体,且带隙宽度略为加宽.N掺杂后的SiC其导带和价带均向低能端发生移动,带隙稍有减小. 本征3C-SiC几乎不具备微波介电损耗性能. 但是可以通过进行Al掺杂或N掺杂加以改善,Al掺杂后的效果尤为突出. 计算发现Al-N共掺杂后的3C-SiC材料在8.2–12.4 GHz范围内其微波介电损耗性能急剧下降,与实验结果相符合,并对这一结果进行了讨论分析.
    We have performed geometry optimizations of crystal structure and contrasted the calculated results of band structure, density of states, and permittivity of 3C-SiC for four kinds of doped supercell models: undoped, Al-doped, N-doped and Al-N codoped ones, by using the first principles plane wave ultrasoft pseudopotential method based on the density functional theory. Results show that Al doping increases the lattice constant of 3C-SiC, while N doping has little effect on the SiC lattice. The Fermi energy level introduced into valence band and the band gap is slightly widened through Al doping for 3C-SiC, and the SiC becomes a p-type semiconductor. Both the conduction band and the valence band of N-doped SiC move toward low energy side, and its band gap is slightly reduced. Intrinsic 3C-SiC has shown poor dielectric loss properties in the microwave range, but the dielectric property can be improved significantly through the Al doping or N doping, especially the former. The microwave dielectric loss performance of 3C-SiC doped with Al and N in the range of 8.2–12.4 GHz declined sharply, which validates the results of experiments. We finally analyzed and discussed the reason for the decrease of permittivity.
    • 基金项目: 国家自然科学基金(批准号:61306098)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61306098).
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    Thakore B Y, Khambholja S G, Vahora A Y, Bhatt N K, Jani A R 2013 Chin. Phys. B 22 106401

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    Pabst O, Schiffer M, Obermeier E, Tekin T, Lang K D, Ngo H D 2012 Microsyst. Technol. 18 945

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    Hassan M 2012 Mechatronics 1 21

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    Cheng L, Agarwal A K, Dhar S, Ryu S H, Palmour J W 2012 Journal of Electronics Materials 41 910

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    Sun J J, Li J B, Zhang B, Huo H Z, Sun G L 2003 Materials Engineering 2 43 (in Chinese) [孙晶晶, 李建保, 张波, 翟华嶂, 孙格靓 2003 材料工程 2 43]

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    Su X L, Zhou W C, Xu J, Li Z M, Wang J B, He X H, Fu C, Zhang L F 2011 Journal of Functional Materials 42 737 (in Chinese) [苏晓磊, 周万城, 徐洁, 李智敏, 王俊勃, 贺辛亥, 付翀, 张李峰 2011 功能材料 42 737]

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    Li Z M, Zhou W C, Su X L, Luo F, Zhu D M, Liu P L 2008 J. Am. Ceram. Soc. 91 2607

    [13]

    Jin H B, Cao M S, Zhou W, Agathopoulos S 2010 Mater. Res. Bull. 45 247

    [14]

    Su X L, Zhou W C, Luo F, Li Z M, Zhu D M 2009 J. Alloys Compd. 476 644

    [15]

    Zhang B, Li J B, Sun J J, Zhang S X, Zhai H Z, Du Z W 2002 Journal of European Ceramic Society 22 93

    [16]

    Su X L, Zhou W C, Xu J, Wang J B, He X H, Fu C, Li Z M 2012 J. Am. Ceram. Soc. 95 1388

    [17]

    Su X L, Xu J, Li Z M, Wang J B, He X H, Fu C, Zhou W C 2011 J. Mater. Sci. Technol. 27 421

    [18]

    Zhou P L, Shi R Q, He J F, Zheng S K 2013 Acta Phys. Sin. 62 233101 (in Chinese) [周鹏力, 史茹倩, 何静芳, 郑树凯 2013 物理学报 62 233101]

    [19]

    Li Z M, Shi J Z, Wei X H, Li P X, Huang Y X, Li G F, Hao Y 2012 Acta Phys. Sin. 61 237103 (in Chinese) [李智敏, 施建章, 卫晓黑, 李培咸, 黄云霞, 李桂芳, 郝跃 2012 物理学报 61 237103]

    [20]

    Li Z, Zhou W, Su X, Huang Y, Li G, Wang Y 2009 J. Am. Ceram. Soc. 92 2116

    [21]

    Li Z M, Du H L, Luo F, Su X L, Zhou W C 2007 Rare Metal Materials and Engineering 36 94 (in Chinese) [李智敏, 杜红亮, 罗发, 苏晓磊, 周万城 2007 稀有金属材料与工程 36 94]

  • [1]

    Liu X X, Chen X, Wang X J, Liu Y 2013 Surface Technology 42 104 (in Chinese) [刘祥萱, 陈鑫, 王煊军, 刘渊 2013 表面技术 42 104]

    [2]

    Liu Y K 2008 Ph. D. Dissertation (Harbin: Harbin Institute of Technology) (in Chinese) [刘延坤 2008 博士学位论文(哈尔滨:哈尔滨工业大学)]

    [3]

    Zhao L Z, Hu S J, Li W S, He Q Y, Chen J F, Ru Q 2007 Modern Defence Technology 35 27 (in Chinese) [赵灵智, 胡社军, 李伟善, 何琴玉, 陈俊芳, 汝强 2007 现代防御技术 35 27]

    [4]

    Zheng L, Zhang F, Liu S B, Dong L, Liu X F, Fan Z C, Liu B, Yan G G, Wang L, Zhao W S, Sun G S, He Z, Yang F H 2013 Chin. Phys. B 22 097302

    [5]

    Thakore B Y, Khambholja S G, Vahora A Y, Bhatt N K, Jani A R 2013 Chin. Phys. B 22 106401

    [6]

    Pabst O, Schiffer M, Obermeier E, Tekin T, Lang K D, Ngo H D 2012 Microsyst. Technol. 18 945

    [7]

    Hassan M 2012 Mechatronics 1 21

    [8]

    Cheng L, Agarwal A K, Dhar S, Ryu S H, Palmour J W 2012 Journal of Electronics Materials 41 910

    [9]

    Song Q W, Zhang Y M, Han J S, Tanner P, Dimitrijev S, Zhang Y M, Tang X Y, Guo H 2013 Chin. Phys. B 22 027302

    [10]

    Sun J J, Li J B, Zhang B, Huo H Z, Sun G L 2003 Materials Engineering 2 43 (in Chinese) [孙晶晶, 李建保, 张波, 翟华嶂, 孙格靓 2003 材料工程 2 43]

    [11]

    Su X L, Zhou W C, Xu J, Li Z M, Wang J B, He X H, Fu C, Zhang L F 2011 Journal of Functional Materials 42 737 (in Chinese) [苏晓磊, 周万城, 徐洁, 李智敏, 王俊勃, 贺辛亥, 付翀, 张李峰 2011 功能材料 42 737]

    [12]

    Li Z M, Zhou W C, Su X L, Luo F, Zhu D M, Liu P L 2008 J. Am. Ceram. Soc. 91 2607

    [13]

    Jin H B, Cao M S, Zhou W, Agathopoulos S 2010 Mater. Res. Bull. 45 247

    [14]

    Su X L, Zhou W C, Luo F, Li Z M, Zhu D M 2009 J. Alloys Compd. 476 644

    [15]

    Zhang B, Li J B, Sun J J, Zhang S X, Zhai H Z, Du Z W 2002 Journal of European Ceramic Society 22 93

    [16]

    Su X L, Zhou W C, Xu J, Wang J B, He X H, Fu C, Li Z M 2012 J. Am. Ceram. Soc. 95 1388

    [17]

    Su X L, Xu J, Li Z M, Wang J B, He X H, Fu C, Zhou W C 2011 J. Mater. Sci. Technol. 27 421

    [18]

    Zhou P L, Shi R Q, He J F, Zheng S K 2013 Acta Phys. Sin. 62 233101 (in Chinese) [周鹏力, 史茹倩, 何静芳, 郑树凯 2013 物理学报 62 233101]

    [19]

    Li Z M, Shi J Z, Wei X H, Li P X, Huang Y X, Li G F, Hao Y 2012 Acta Phys. Sin. 61 237103 (in Chinese) [李智敏, 施建章, 卫晓黑, 李培咸, 黄云霞, 李桂芳, 郝跃 2012 物理学报 61 237103]

    [20]

    Li Z, Zhou W, Su X, Huang Y, Li G, Wang Y 2009 J. Am. Ceram. Soc. 92 2116

    [21]

    Li Z M, Du H L, Luo F, Su X L, Zhou W C 2007 Rare Metal Materials and Engineering 36 94 (in Chinese) [李智敏, 杜红亮, 罗发, 苏晓磊, 周万城 2007 稀有金属材料与工程 36 94]

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计量
  • 文章访问数:  5765
  • PDF下载量:  924
  • 被引次数: 0
出版历程
  • 收稿日期:  2013-10-30
  • 修回日期:  2013-11-19
  • 刊出日期:  2014-03-05

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