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The structural stability, the electronic and the optical properties of Er-doped silicon nanoparticles are investigated by first principles based on the density functional theory. The results show that the structure is more stable when the doping concentration of Er atoms is smaller in silicon nanoparticles. The doping of Er atom in silicon nanoparticle introduces the impurity levels which result in the narrowing of band gap. A strong absorption peak occurs in the low-energy region of Er-doped silicon nanoparticles, and the intensity of the absorption peak decreases gradually, even disappears with doping concentration decreasing. The study provides the theoretical basis for the design of silicon-based materials.
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Keywords:
- silicon nanoparticles /
- doping /
- electronic structure /
- optical properties
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[93] -
[1] Reed G T 2004 Nature 427 595
[2] Jhe J H, Shin J H, Kim K J, Moon D W 2003 Appl. Phys. Lett. 82 4489
[3] [4] [5] Wang Y L, Zhou Y, Chu L Z, Fu G S, Peng Y C 2005 Acta Phys. Sin. 54 1683 (in Chinese)[王英龙、周 阳、褚立志、傅广生、彭英才 2005 物理学报 54 1683]
[6] Fu G S, Wang Y L, Chu L Z, Zhou Y, Yu W, Han L, Peng Y C 2005 Europhys. Lett. 69 758
[7] [8] Wang Y L, Deng Z C, Chu L Z, Fu G S, Peng Y C 2009 Europhys. Lett. 86 15001
[9] [10] [11] Lei H B, Yang Q Q, Wang Q M 1998 Acta Phys. Sin. 47 1201(in Chinese)[雷红兵、杨沁清、王启明 1998 物理学报 47 1201]
[12] [13] Yuan F C, Ran G Z, Chen Y, Zhang B R, Qiao Y P, Fu J S, Qin G G, Ma Z C, Zong W H 2001 Acta Phys. Sin. 50 2487(in Chinese)[袁放成、冉广照、陈 源、张伯蕊、乔永平、傅济时、秦国刚、马振昌、宗婉华 2001 物理学报 50 2487]
[14] [15] Ennen H, Schneider J, Pomrenke G 1983 Appl. Phys. Lett. 43 943
[16] [17] Ennen H, Pomrenke G, Axmann A, Eisele K, Haydl W, Schneider J 1985 Appl. Phys. Lett. 46 381
[18] Franzo G, Boninelli S, Pacifici D, Priolo F 2003 Appl. Phys. Lett. 82 3871
[19] [20] [21] Andry P S, Varhue W J, Ladipo F, Ahmed K, Adams E, Lavoie M, Klein P B, Hengehold R, Hunter J 1996 J. Appl. Phys. 80 551
[22] Izeddin I, Klik M A J, Vinh N Q, Bresler M S, Gregorkiewicz T 2007 Phys. Rev. Lett. 99 077401
[23] [24] Shin J H, Lee W H, Han H S 1999 Appl. Phys. Lett . 74 1573
[25] [26] [27] Lopeza H A, Fauchet P M 2000 Appl. Phys. Lett. 77 3704
[28] [29] Iaconaa F, Pacifici D, Irrera A, Miritello M, Franzo G, Priolo F, Sanfilippo D, Stefano G D, Fallica P G 2002 Appl. Phys. Lett. 81 3242
[30] Aldabergenova S B, Strunk H P, Taylor P C, Andreev A A 2001 J. Appl. Phys. 90 2773
[31] [32] [33] Ishii M, Ishikawa T, Ueki T, Komuro S, Morikawa T, Oyanagi H, Aoyagi Y 1999 J. Appl. Phys. 85 4024
[34] [35] Priolo F, Franzo G, Pacifici D, Vinciguerra V, Iacona F, Irrera A 2001 J. Appl. Phys. 89 264
[36] [37] Huang C T, Hsin C L, Huang K W, Lee C Y, Yeh P H, Chen U S, Chen L J 2007 Appl. Phys. Lett. 91 093133
[38] Maria M, Vanessa S, Joe W, Li Ru, Dal Negro L, Jelena V 2008 Appl. Phys. Lett. 92 161107
[39] [40] [41] Komuro S J, Katsumata T, Morikawa T, Zhao X W, Isshiki H, Aoyagi Y 1999 Appl. Phys. Lett. 74 377
[42] [43] Komuro S J, Maruyama S, Morikawa T, Zhao X W, Isshiki H, Aoyagi Y 1996 Appl. Phys. Lett. 69 3896
[44] [45] Chen W D, Chen C Y, Bian L F 2005 Chin. J. Lumin. 26 647(in Chinese)[陈维德、陈长勇、卞留芳 2005 发光学报 26 647]
[46] Barriere A S, Raoux S, Favennec P N, Haridon H L,Moutonnet D 1993 Mater. Res. Soc. Symp. Proc. 298 441
[47] [48] [49] van den Hoven G N, Shin J H, Polman A, Lombardo S, Campisano S U 1995 J. Appl. Phys. 78 2642
[50] [51] Savchyn O, Ruhge F R, Kik P G, Todi R M, Coffey K R, Nukala H, Heinrich H 2007 Phys. Rev. B 76 195419
[52] [53] Shin J H, Seo S Y, Lee S J 1998 Appl. Phys. Lett. 73 3647
[54] Kik P G, Brongersma M L, Polman A 2000 Appl. Phys. Lett. 76 2325
[55] [56] [57] Serna R, Snoeks E, van den Hoven G N, Polman A 1994 J. Appl. Phys. 75 2644
[58] Yerci S, Li R, Dal Negro L 2010 Appl. Phys. Lett. 97 081109
[59] [60] [61] Warga J, Li R, Basu S N, Dal Negro L 2009 Physica E 41 1040
[62] [63] Qin G, Qin G G, Wang S 1999 J. Appl. Phys. 85 6738
[64] Franz G, Vinciguerra V, Priolo F 1999 Appl. Phys. A 69 3
[65] [66] [67] Kenyon A J, Chryssou C E, Pitt C W, Shimizu-Iwayama T, Hole D E, Sharma N, Humphreys C J 2002 J. Appl. Phys. 91 367
[68] Needels M, Schlter M, Lannoo M 1993 Phys. Rev. B 47 15533
[69] [70] [71] Delerue C, Lannoo M 1991 Phys. Rev. Lett. 67 3006
[72] [73] Wan J, Wang X 1999 Physics 28 157(in Chinese)[万 钧、王迅 1999 物理 28 157]
[74] [75] Allan G, Lefebvre I 1993 Phys. Rev. B 48 8572
[76] Wan J, Ling Y, Sun Q, Wang X 1998 Phys. Rev. B 58 10415
[77] [78] [79] Wang Y L, Wu Z H, Deng Z C, Chu L Z, Liu B T, Liang W H, Fu G S 2009 Ferroelectrics 386 133
[80] [81] Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101
[82] [83] Wu X W,Wu D J,Liu X J 2010 Acta Phys. Sin. 59 4788(in Chinese)[吴雪炜、吴大建、刘晓峻 2010 物理学报 59 4788]
[84] Xu B, Cheng Z Z, Yi L, Cheng Z 2007 Chin. Phys. 16 3798
[85] [86] Jin Y J, Lin J B, Li Z Y 2007 Chin. Phys. 16 506
[87] [88] [89] Ye H G, Chen G D, Zhu Y Z, L H M 2007 Chin. Phys. 16 3803
[90] Deng B, Sun H Q, Guo Z Y, Gao X Q 2010 Acta Phys. Sin. 59 1212 (in Chinese)[邓 贝、孙慧卿、郭志友、高小奇 2010 物理学报 59 1212]
[91] [92] Cui D M, Xie Q, Chen X, Zhao F J, Li X Z 2009 Sci. China G 39 1431(in Chinese)[崔冬萌、谢 泉、陈 茜、赵凤娟、李旭 珍 2009 中国科学 G 39 1431]
[93]
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