B-Al共掺杂3C-SiC的第一性原理研究

周鹏力; 史茹倩; 何静芳; 郑树凯

doi:10.7498/aps.62.233101

摘要

采用基于密度泛函理论的第一性原理平面波超软赝势法，计算了未掺杂，B，Al单掺杂和B-Al共掺杂的3C-SiC的晶格参数、能带结构、态密度、有效质量、载流子浓度和电阻率. 计算结果表明：掺杂后导带和价带都向高能端移动，价带移动速度更快一些，使得禁带宽度都有一定程度的减小，其中B-Al共掺杂的禁带宽度最窄，纯净3C-SiC的禁带宽度最宽；B掺杂会减小价带顶空穴的有效质量，Al掺杂则反之，B-Al共掺杂补偿了二者的差异，和未掺杂的3C-SiC价带顶空穴的有效质量很接近. B和Al作为受主杂质，会极大地提高价带顶空穴载流子的浓度，而且B-Al共掺杂的3C-SiC的价带空穴浓度是B，Al单掺杂时的3倍. 4种体系中，B-Al共掺杂得到的电阻率是最低的，同单掺杂相比具有明显的性能优势.

关键词:

Abstract

The lattice parameters, band structure, density of states, effective mass, carrier concentration and electrical resistivity of 3C-SiC in different doped forms (undoped, B-doped, Al-doped and B-Al co-doped) are calculated using the plane wave ultrasoft pseudopotential based on density functional theory. Calculations indicate that as the B or Al replaces Si atoms, both the conduction band and valence band shift to higher energy level. The top of valence band shifts quicker, resulting in the decrease of the band gap. B-Al co-doped 3C-SiC shows the narrowest bandgap while the pure one has the widest. Effective mass of B-doped 3C-SiC decreases but that of Al-doped 3C-SiC increases; while B-Al co-doped 3C-SiC effective mass, whose value approaches to the undoped, can be understood in terms of different compensation. As the acceptor impurities, B and Al will greatly increase the carrier density of valence band top, and the carrier density of the co-doped is three times as Large as the B-doped or Al-doped 3C-SiC. In addition, B-Al co-doping has the lowest resistivity among the four doping forms displaying its significant advantages in electrical property.

Keywords:

作者及机构信息

1.
河北大学电子信息工程学院, 保定 071002;

2.
河北大学计算材料研究中心, 保定 071002

基金项目: 国家自然科学基金（批准号：61204079，61306098）资助的课题.

Authors and contacts

1.
College of Electronic and Informational Engineering, Hebei University, Baoding 071002, China;

2.
Research Center for Computational Materials, Hebei University, Baoding 071002, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61204079, 61306098).

参考文献

[1]	Deng X C, Sun H, Rao C Y, Zhang B 2013 Chin. Phys. B 22 017302
[2]	Song Q W, Zhang Y M, Han J, Tanner S P, Dimitrijev S, Zhang Y M, Tang X Y, Guo H 2013 Chin. Phys. B 22 027302
[3]	Liu L, Yang Y T, Ma X H 2011 Chin. Phys. B 20 127204
[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]	Li X Y 2013 Electronic Products 01 23 (in Chinese) [李晓延 2013 今日电子 01 23]
[6]	Kim K J, Lim K Y, Kim Y W, Kim H C 2013 J. Am. Ceram. Soc. 96 2525
[7]	Wang H, Yan C F, Kong H K, Chen J J, Xin J, Shi E W 2013 Chin. Phys. B 22 027505
[8]	Zheng H W, Wang Z Q, Liu X Y, Diao C L, Zhang H R, Gu Y Z 2011 Appl. Phys. Lett. 99 222512
[9]	Zhou J, Li H, Zhang L, Cheng J, Zhao H, Chu W, Yang J, Luo Y, Wu Z 2011 J. Phys. Chem. C 115 253
[10]	Wang Y Y, Shen H J, Bai Y, Tang Y D, Liu K A, Li C Z, Liu X Y 2013 Chin. Phys. B 22 078102
[11]	Dou Y K, Qi X, Jin H B, Cao M S, Usman Z, Hou Z L 2012 Chin. Phys. Lett. 29 077701
[12]	Song J X, Yang Y T, Chai C C, Liu H X, Ding R X 2008 Journal of Xidian University 35 01 (in Chinese) [宋久旭, 杨银堂, 柴长春, 刘红霞, 丁瑞雪 2008 西安电子科技大学学报 35 01]
[13]	Suzuki, Akira 2009 Appl. Phys. Lett. 49 450
[14]	Kim Y W, Kim K J, Kim H C, Cho N H, Lim K Y 2011 J. Am. Ceram. Soc. 94 991
[15]	Zhao D, Zhao H, Zhou W 2001 Physica E 9 679
[16]	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]
[17]	Zhang Y, Shao X H, Wang Z Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]
[18]	Sheng B C, Niu M, Shao X H 2011 Conductivity and magnetic properties study on doped semiconductor material of 3C-SiC: A first-principle investigation Wuhan, April 15–17, 2011 p5758–5761
[19]	Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part2 38 166
[20]	Yamamoto T, Katayama Y H 2001 Physics B 302 155
[21]	Kim K J, Lim K Y, Kim Y W 2013 J. Am. Ceram. Soc. doi: 10.1111/jace. 12498
[22]	Su X L, Zhou W C, Xu J, Wang J B, He X H, Fu C 2013 J. Alloys Compd. 551 343
[23]	Lin T, Li Q M, Li L B, Yang Y, Chen Y M 2008 Journal of Semiconductors 29 936 (in Chinese) [林涛, 李青民, 李连碧, 杨莺, 陈治明 2008 半导体学报 29 936]
[24]	Wu G H,Zheng S K,Liu L,Jia C J 2010 Acta Phys. Sin. 61 223101 (in Chinese) [吴国浩, 郑树凯, 刘磊, 贾长江 2012 物理学报 61 223101]
[25]	Liu E K, Zhu B S, Luo J S 2008 The Physics of Semiconductors 7th Edition (Beijing: Publishing House of Electronics Industry) p119 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2008 半导体物理学第7版 (北京: 电子工业出版社) 第119页]

施引文献

[1]	Deng X C, Sun H, Rao C Y, Zhang B 2013 Chin. Phys. B 22 017302
[2]	Song Q W, Zhang Y M, Han J, Tanner S P, Dimitrijev S, Zhang Y M, Tang X Y, Guo H 2013 Chin. Phys. B 22 027302
[3]	Liu L, Yang Y T, Ma X H 2011 Chin. Phys. B 20 127204
[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]	Li X Y 2013 Electronic Products 01 23 (in Chinese) [李晓延 2013 今日电子 01 23]
[6]	Kim K J, Lim K Y, Kim Y W, Kim H C 2013 J. Am. Ceram. Soc. 96 2525
[7]	Wang H, Yan C F, Kong H K, Chen J J, Xin J, Shi E W 2013 Chin. Phys. B 22 027505
[8]	Zheng H W, Wang Z Q, Liu X Y, Diao C L, Zhang H R, Gu Y Z 2011 Appl. Phys. Lett. 99 222512
[9]	Zhou J, Li H, Zhang L, Cheng J, Zhao H, Chu W, Yang J, Luo Y, Wu Z 2011 J. Phys. Chem. C 115 253
[10]	Wang Y Y, Shen H J, Bai Y, Tang Y D, Liu K A, Li C Z, Liu X Y 2013 Chin. Phys. B 22 078102
[11]	Dou Y K, Qi X, Jin H B, Cao M S, Usman Z, Hou Z L 2012 Chin. Phys. Lett. 29 077701
[12]	Song J X, Yang Y T, Chai C C, Liu H X, Ding R X 2008 Journal of Xidian University 35 01 (in Chinese) [宋久旭, 杨银堂, 柴长春, 刘红霞, 丁瑞雪 2008 西安电子科技大学学报 35 01]
[13]	Suzuki, Akira 2009 Appl. Phys. Lett. 49 450
[14]	Kim Y W, Kim K J, Kim H C, Cho N H, Lim K Y 2011 J. Am. Ceram. Soc. 94 991
[15]	Zhao D, Zhao H, Zhou W 2001 Physica E 9 679
[16]	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]
[17]	Zhang Y, Shao X H, Wang Z Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]
[18]	Sheng B C, Niu M, Shao X H 2011 Conductivity and magnetic properties study on doped semiconductor material of 3C-SiC: A first-principle investigation Wuhan, April 15–17, 2011 p5758–5761
[19]	Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part2 38 166
[20]	Yamamoto T, Katayama Y H 2001 Physics B 302 155
[21]	Kim K J, Lim K Y, Kim Y W 2013 J. Am. Ceram. Soc. doi: 10.1111/jace. 12498
[22]	Su X L, Zhou W C, Xu J, Wang J B, He X H, Fu C 2013 J. Alloys Compd. 551 343
[23]	Lin T, Li Q M, Li L B, Yang Y, Chen Y M 2008 Journal of Semiconductors 29 936 (in Chinese) [林涛, 李青民, 李连碧, 杨莺, 陈治明 2008 半导体学报 29 936]
[24]	Wu G H,Zheng S K,Liu L,Jia C J 2010 Acta Phys. Sin. 61 223101 (in Chinese) [吴国浩, 郑树凯, 刘磊, 贾长江 2012 物理学报 61 223101]
[25]	Liu E K, Zhu B S, Luo J S 2008 The Physics of Semiconductors 7th Edition (Beijing: Publishing House of Electronics Industry) p119 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2008 半导体物理学第7版 (北京: 电子工业出版社) 第119页]

计量

文章访问数: 5203
PDF下载量: 1035
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板