W掺杂对β-Ga2O3导电性能影响的理论研究

郑树文; 范广涵; 何苗; 赵灵智

doi:10.7498/aps.63.057102

摘要

采用密度泛函理论的平面波超软赝势计算方法，对不同W掺杂浓度下β-Ga2O3的导电性能进行研究. 计算了β-Ga2（1-x）W2xO3（x=0，0.0625，0.125）的优化参数、总态密度和能带结构. 结果表明，W掺入β-Ga2O3使Ga2（1-x）W2xO3材料的体积增大，总能量升高，稳定性降低. 当W的掺杂量较小时，其电子迁移率较大，导电性能也很强. 当增加W的掺杂量，Ga2（1-x）W2xO3材料的平均电子有效质量就略有增大，能隙变得越窄，这与实验的变化趋势相一致.

关键词:

Abstract

The conductivity of W-doped β-Ga2O3 is investigated by using the ultra-soft pseudopotential (USP) approach of the plane-wave based upon density functional theory. The optimized structural parameters, total electron density of states, and energy band structures of β-Ga2(1-x)W2xO3 (x=0, 0.0625, 0.125) are calculated. It is found that the volumes are slightly increased and the total energies are going up in the Ga2(1-x)W2xO3 system with increasing W-doping concentration, which causes the system instability. When the W concentration is smaller, the calculated conductivity and electronic mobility are higher, but when the W concentration is increased, the average electron effective mass becomes bigger and the energy gap becomes narrower. The results are consistent with experimental data.

Keywords:

作者及机构信息

1.
华南师范大学光电子材料与技术研究所微纳光子功能材料与器件重点实验室, 广州 510631

基金项目: 国家自然科学基金（批准号：61176043，11204090，61078046）、广东省战略性新兴产业专项资金（批准号：2012A080304016）和华南师范大学青年教师培育基金（批准号：2012KJ018）资助的课题.

Authors and contacts

1.
Laboratory of Nanophotonic Functional Materials and Devices, Institute of Opto-electronic Materials and Technology, South China Normal University, Guangzhou 510631, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61176043, 11204090, 61078046), the Special Funds for Provincial Strategic and Emerging Industries projects of Guangdong, China (Grant No. 2012A080304016), and the Youth Foundation of South China Normal University, China (Grant No. 2012KJ018).

参考文献

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施引文献

[1]	Orita M, Ohta H, Hirano M, Hosono H 2000 Appl. Phys. Lett. 77 4166
[2]	Ueda N, Hosono H, Waseda R, Kawazoe H 1997 Appl. Phys. Lett. 70 3561
[3]	Varley J B, Weber J R, Janotti A, Van de Walle C G 2010 Appl. Phys. Lett. 97 142106
[4]	Orita M, Hiramatsu H, Ohta H, Hirano M, Hosono H 2002 Thin Solid Films 411 134
[5]	Shigeo O, Norihito S Z K, Naoki A, Masahiko T, Takamasa S, Kazuo N, Toetsu S 2008 Thin Solid Films 516 5763
[6]	Ueda N, Hosono H, Waseda R, Kawazoe H 1997 Appl. Phys. Lett. 70 3561
[7]	Yamaga M, Ví llora E G, Shimamura K, Ichinose N, Honda M 2003 Phys. Rev. B 68 155207
[8]	Ví llora E G, Shimamura K, Yoshikawa Y, Ujiie T, Aoki K 2008 Appl. Phys. Lett. 92 202120
[9]	Zhang Y J, Yan J L, Zhao G, Xie W F 2011 Acta Phys. Sin. 60 037103(in Chinese)[ 张易军, 闫金良, 赵刚, 谢万峰2011 物理学报 60 037103]
[10]	Li X F, Zhang Q, Miao W N, Huang L, Zhang Z J 2006 Thin Solid Films 515 2471
[11]	Rubio E J, Ramana C V 2013 Appl. Phys. Lett. 102 191913
[12]	Dakhel A A 2012 J Mater. Sci. 47 3034
[13]	Zhang Y J, Yan J L, Zhao G, Xie W F 2010 Physica B 405 3899
[14]	King P D C, McKenzie I, Veal T D 2010 Appl. Phys. Lett. 96 0621101
[15]	Orita M, Ohta H, Hirano M 2000 Appl. Phys. Lett. 77 25
[16]	He H Y, Orl,o R, Miguel A, Blanco R P 2006 Phys. Rev. B 74 195123
[17]	Geller S 1960 J. Chem. Phys. 33 676
[18]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[19]	Huang H C, Gilmer G H, Tomas Diaz de la Rubia 1998 J. Appl. Phys. 84 3636
[20]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21]	V,erbilt D 1990 Phys. Rev. B 41 7892
[22]	Monkhorst H J, Pack J D 1977 Phys. Rev. B 16 1748
[23]	Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 133
[24]	Yoshioka S, Hayashi H, Kuwabara A, Matsunaga K, Tanaka I 2007 J. Phys. Condens. Matter 19 346211
[25]	Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 物理学报 57 5828]
[26]	Liu E K, Zhu B S, Luo J S 2003 Semiconductor Physics (Beijing: Publishing House of Electronics Industry) p111, 129 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2003 半导体物理学 (北京:电子工业出版社, 第111, 129页)
[27]	Zhang Y, Shao X H, Wang C Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]
[28]	He H Y, Orlando R, Blanco M A, Pandey R 2006 Phys. Rev. B 74 195123
[29]	Hou Q Y, Zhao C W, Jin Y J, Guan Y Q, Lin L, Li J J 2010 Acta Phys. Sin. 59 4156 (in Chinese) [侯清玉, 赵春旺, 金永军, 关玉琴, 林琳, 李继军 2010 物理学报 59 4156]

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