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First-principles calculation and experimental study of Si-doped β-Ga2O3

Zhang Yi-Jun Yan Jin-Liang Zhao Gang Xie Wan-Feng

First-principles calculation and experimental study of Si-doped β-Ga2O3

Zhang Yi-Jun, Yan Jin-Liang, Zhao Gang, Xie Wan-Feng
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  • 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.
    • Funds:
    [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]

  • [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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  • Received Date:  16 May 2010
  • Accepted Date:  01 July 2010
  • Published Online:  15 March 2011

First-principles calculation and experimental study of Si-doped β-Ga2O3

  • 1. School of Physics, Ludong University, Yantai 264025, China

Abstract: 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.

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