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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.
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Keywords:
- beta-Ga2O3 /
- conductivity /
- W-doping /
- density functional theroy
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[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 59 4156]
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[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 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 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 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 59 4156]
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