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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.
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Keywords:
- Al-N codoped /
- 3C-SiC /
- dielectric properties /
- first principles
[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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[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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