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采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势(USPP)法, 在广义梯度近似(GGA)下计算了本征β-Ga2O3和Si掺杂β-Ga2O3的能带结构、电子态密度、差分电荷密度和光学特性. 在蓝宝石衬底(0001)晶面上用脉冲激光沉积(PLD)法制备了本征β-Ga2O3和Si掺杂β-Ga2O3薄膜, 测量了其吸收光谱和反射光
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关键词:
- 第一性原理 /
- 超软赝势 /
- 密度泛函理论 /
- Si掺杂β-Ga2O3
By using the first-principles ultra-soft pseudo-potential (USP) approach of the plane-wave based upon density functional theory (DFT), the energy band structure, electron density of states, difference in charge density and optical properties of the intrinsic β-Ga2O3 and Si-doped β-Ga2O3 were calculated under generalized gradient approximation (GGA). The intrinsic β-Ga2O3 and Si-doped β-Ga2O3 films were deposited on sapphire (0001) substrates by pulsed laser deposition (PLD), the optical absorption spectra and reflectance spectra were measured. The results showed that the whole energy band moved to the low energy side, the conductivity was n-type, the optical band gap increased, the absorption edge shifted to short wavelength, and the reflectivity decreased. The calculation results are consistent with experimental data.-
Keywords:
- first-principles /
- ultra-soft pseudo-potential /
- density function /
- Si-doped β-Ga2O3
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[1] Tippins H H 1965 Phys. Rev. 140 A316
[2] Ueda U, Hosono H, Waseda R, Kawazoe H 1997 Appl. Phys. Lett. 71 933
[3] 58 2684 (in Chinese) [刘 强、程新路、杨向东、范勇恒 2009 物理学报 58 2684]
[4] Kenji Y 2004 Solid. State. Commun. 131 739
[5] Litimein F, Rached D, Khenata R, Baltache H 2009 J. Alloy. Compd. 20516 9
[6] Hai B, Xu F Q, 2004 Chin. Phys. 13 2126
[7] Ye H G, Chen G De, Zhu Y Z, Lü H M 2007 Chin. Phys. 16 3803
[8] Guang Q P, Chang T X, Yong J D B, Wu T W, Jun X 2008 Scripta. Materialia. 58 943
[9] Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 450 (in Chinese) [邢海英、范广涵、章 勇、赵德刚 2009 物理学报 58 450]
[10] Wang Z J, Li S C, Wang L Y 2009 Chin. Phys. B 18 2992
[11] Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 1066 (in Chinese) [唐 鑫、吕海峰、马春雨、赵纪军、张庆瑜2008物理学报 57 1066]
[12] Yang Z J, Guo Y D, Li J, Liu J C, Dai W, Cheng X L, Yang X D 2010 Chin. Phys. B 19 077102
[13] Shigeo O, Norihito S Z K, Naoki A, Masahiko T, Takamasa S, Kazuo N, Toetsu S 2008 Thin. Solid. Films. 516 5763
[14] Víllora E G., Shimamura K, Yoshikawa Y, Ujiie T, Aoki K 2008 Appl. Phys. Lett. 92 202120
[15] Kiyoshi S, Encarnación G. V, Takekazu U, Kazuo A 2008 Appl. Phys. Lett. 92 201914
[16] M Yamaga 2003 Phys. Rev. B 68 155207
[17] Takakura K, Koga D, Ohyama H, Rafi J M, Kayamoto Y, Shibuya M, Yamamoto H, Vanhellemont J 2009 Physica B 404 4854
[18] He H Y, Orlando R, Miguel A, Blanco R P 2006 Phys. Rev. B 74 195123
[19] Zhang J G, Xiao C Q, Wu F 2005 Journal. of Synthetic. Craystals 34 67 (in Chinese) [张俊刚、夏长泰、吴 锋. 裴广庆、徐 军 2005 人工晶体学报 34 67]
[20] Xing H Y, Fan G H, Zhou T M 2009 Acta Phys. Sin. 58 3324 (in Chinese) [邢海英、范广涵、周天明2009 物理学报 58 3324]
[21] Liu Q, Cheng X L, Yang X D, Fan Y H 2009 Acta Phys. Sin.
[22] Deng Z H, Yan J F, Zhang F C, Wang X. W, Xu J P, Zhang Z Y 2007 Acta. Photonica Sinica 36 110
[23] Keiji W, Masatoshi S, Hideaki T 1999 J. Electroanal. Chem. 473 250
[24] Wang Q X, Xiong Z H, Rao J P, Dai J N, Le S P, Wang G P, Jiang F Y 2007 Chnese. Journal. of Semiconductors 28 698 (in Chinese) [万齐欣、熊志华、饶建平、戴江南、乐淑萍、王古平、江风益 2007 半导体学报 28 698]
[25] Vanderbilt D 1990 Phys. Rev. B 41 7892
[26] Feng J, Xiao B, Chen J C, Zhou T C 2009 Solid State Sci. 11 259
[27] Ouyang X F, Shi S I, Ouyang C Y, Jiang D Y, Liu D S, Ye Z Q, Lei M S 2007 Chin. Phys. 16 3042
[28] Gagarin S G, Kolbanovskii Y A, Polak L S 1972 Theoretical And Experimental Chemistry 8 216
[29] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[30] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[31] Bnite L, gouurier D, Minot C J 1994 Solid State. Chem. 113 420
[32] Albanesi E A, Sferco S J, Lefebvre I, Allan G, Hollinger G 1992 Phys. Rev. 46 13260
[33] Xing H Y, Fan G H, Zhao D G, He M, Zhang Y, Zhou T M, 2008 Acta Phys. Sin. 57 6513 (in Chinese) [邢海英、范广涵、赵德刚、何 苗、章 勇、周天明 2008 物理学报 57 6513]
[34] Yuan Y 2006 MS Thesis ( Zhejiang: Zhejiang University)(in Chinese) [袁 苑 2001 硕士论文(浙江: 浙江大学)]
[35] Feng J, Xiao B, Chen J C, Zhou T C 2009 Solid State Communications 149 1569
[36] Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440(in Chinese) [沈益斌、周 勋、徐 明、丁迎春、段满益、令狐荣锋、祝文军2007物理学报56 3440]
[37] Chen K, Fan G. H, Zhang Y 2008 Acta. Phys. Sini. 57 1054 (in Chinese) [陈 琨、范广涵、章 勇 2008 物理学报57 1054]
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