不同浓度Er掺杂Si纳米晶粒电子结构和光学性质的第一性原理研究

王英龙; 王秀丽; 梁伟华; 郭建新; 丁学成; 褚立志; 邓泽超; 傅广生

doi:10.7498/aps.60.127302

摘要

利用基于密度泛函理论的第一性原理,对不同浓度Er掺杂Si纳米晶粒的结构稳定性、电子和光学性质进行了研究.结果表明: Si纳米晶粒中Er掺杂浓度越低,结构越稳定;Er掺杂后的Si纳米晶粒引入了杂质能级,导致禁带宽度变窄;掺杂后的Si纳米晶粒在低能区出现了一个较强的吸收峰,随着浓度的降低,吸收峰峰值逐渐减小,甚至消失. 这为Si基发光材料的设计提供了理论依据.

关键词:

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.

Keywords:

作者及机构信息

1.
河北大学物理科学与技术学院,保定 071002

基金项目: 国家自然科学基金(批准号:10774036)、河北省自然科学基金(批准号:E2008000631,E2011201134)、河北省光电材料重点实验室和河北大学自然科学基金资助的课题.

Authors and contacts

1.
College of Physics Science and Technology, Hebei University, Baoding 071002, China

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施引文献

[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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