First principles study of electronic and optical properties of Er-doped silicon nanoparticles with different densities

Wang Ying-Long; Wang Xiu-Li; Liang Wei-Hua; Guo Jian-Xin; Ding Xue-Cheng; Chu Li-Zhi; Deng Ze-Chao; Fu Guang-Sheng

doi:10.7498/aps.60.127302

Abstract

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:

Authors and contacts

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

References

[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]

Cited By

[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]

[1]	Pan Feng-Chun, Lin Xue-Ling, Cao Zhi-Jie, Li Xiao-Fu. Electronic structures and optical properties of Fe, Co, and Ni doped GaSb. Acta Physica Sinica, 2019, 68(18): 184202. doi: 10.7498/aps.68.20190290
[2]	Cheng Li, Wang De-Xing, Zhang Yang, Su Li-Ping, Chen Shu-Yan, Wang Xiao-Feng, Sun Peng, Yi Chong-Gui. Electronic structure and optical properties of Cu-O co-doped AlN. Acta Physica Sinica, 2018, 67(4): 047101. doi: 10.7498/aps.67.20172096
[3]	Wang Guan-Shi, Lin Yan-Ming, Zhao Ya-Li, Jiang Zhen-Yi, Zhang Xiao-Dong. Electronic and optical performances of (Cu, N) codoped TiO₂/MoS₂ heterostructure photocatalyst: Hybrid DFT (HSE06) study. Acta Physica Sinica, 2018, 67(23): 233101. doi: 10.7498/aps.67.20181520
[4]	Zhu Xue-Wen, Xu Li-Chun, Liu Rui-Ping, Yang Zhi, Li Xiu-Yan. N-F co-doped in titaninum dioxide nanotube of the anatase (101) surface: a first-principles study. Acta Physica Sinica, 2015, 64(14): 147103. doi: 10.7498/aps.64.147103
[5]	Yu Zhi-Qiang, Zhang Chang-Hua, Lang Jian-Xun. The electronic structure and optical properties of P-doped silicon nanotubes. Acta Physica Sinica, 2014, 63(6): 067102. doi: 10.7498/aps.63.067102
[6]	Yang Shuang-Bo. Effect of doping concentration and doping thickness on the structure of electronic state of the Si uniformly doped GaAs quantum well. Acta Physica Sinica, 2013, 62(15): 157301. doi: 10.7498/aps.62.157301
[7]	Li Qian-Qian, Hao Qiu-Yan, Li Ying, Liu Guo-Dong. Theory study of rare earth (Ce, Pr) doped GaN in electronic structrue and optical property. Acta Physica Sinica, 2013, 62(1): 017103. doi: 10.7498/aps.62.017103
[8]	Li Chun-Xia, Dang Sui-Hu. Doped with Ag and Zn effects on electronic structure and optical properties of CdS. Acta Physica Sinica, 2012, 61(1): 017202. doi: 10.7498/aps.61.017202
[9]	Cui Dong-Meng, Xie Quan, Chen Qian, Zhao Feng-Juan, Li Xu-Zhen. First-principles study on the band structure and optical properties of strained Ru2Si3 semiconductor. Acta Physica Sinica, 2010, 59(3): 2027-2032. doi: 10.7498/aps.59.2027
[10]	Le Ling-Cong, Ma Xin-Guo, Tang Hao, Wang Yang, Li Xiang, Jiang Jian-Jun. Electronic structure and optical properties of transition metal doped titanate nanotubes. Acta Physica Sinica, 2010, 59(2): 1314-1320. doi: 10.7498/aps.59.1314
[11]	Liang Wei-Hua, Ding Xue-Cheng, Chu Li-Zhi, Deng Ze-Chao, Guo Jian-Xin, Wu Zhuan-Hua, Wang Ying-Long. First-principles study of electronic and optical properties of Ni-doped silicon nanowires. Acta Physica Sinica, 2010, 59(11): 8071-8077. doi: 10.7498/aps.59.8071
[12]	Hu Zhi-Gang, Duan Man-Yi, Xu Ming, Zhou Xun, Chen Qing-Yun, Dong Cheng-Jun, Linghu Rong-Feng. Electronic structure and optical properties of ZnO doped with Fe and Ni. Acta Physica Sinica, 2009, 58(2): 1166-1172. doi: 10.7498/aps.58.1166
[13]	Bi Yan-Jun, Guo Zhi-You, Sun Hui-Qing, Lin Zhu, Dong Yu-Cheng. The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study. Acta Physica Sinica, 2008, 57(12): 7800-7805. doi: 10.7498/aps.57.7800
[14]	Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Chen Qing-Yun, Hu Zhi-Gang, Dong Cheng-Jun. Electronic structure and optical properties of ZnO doped with carbon. Acta Physica Sinica, 2008, 57(10): 6520-6525. doi: 10.7498/aps.57.6520
[15]	Xing Hai-Ying, Fan Guang-Han, Zhao De-Gang, He Miao, Zhang Yong, Zhou Tian-Ming. Electronic structure and optical properties of GaN with Mn-doping. Acta Physica Sinica, 2008, 57(10): 6513-6519. doi: 10.7498/aps.57.6513
[16]	Guo Jian-Yun, Zheng Guang, He Kai-Hua, Chen Jing-Zhong. First-principles study on electronic structure and optical properties of Al and Mg doped GaN. Acta Physica Sinica, 2008, 57(6): 3740-3746. doi: 10.7498/aps.57.3740
[17]	Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Shen Yi-Bin, Chen Qing-Yun, Ding Ying-Chun, Zhu Wen-Jun. First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N. Acta Physica Sinica, 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359
[18]	Shen Yi-Bin, Zhou Xun, Xu Ming, Ding Ying-Chun, Duan Man-Yi, Linghu Rong-Feng, Zhu Wen-Jun. Electronic structure and optical properties of ZnO doped with transition metals. Acta Physica Sinica, 2007, 56(6): 3440-3445. doi: 10.7498/aps.56.3440
[19]	Ding Ying-Chun, Xiang An-Ping, Xu Ming, Zhu Wen-Jun. Electrical structures and optical properties of doped earth element (Y，La) in γ-Si3N4. Acta Physica Sinica, 2007, 56(10): 5996-6002. doi: 10.7498/aps.56.5996
[20]	Pan Hong-Zhe, Xu Ming, Zhu Wen-Jun, Zhou Hai-Ping. First-principles study on the electrical structures and optical properties of β-Si3N4. Acta Physica Sinica, 2006, 55(7): 3585-3589. doi: 10.7498/aps.55.3585

Catalog

Vol. 60, Issue 12 - 2011-06-20

Metrics

Abstract views: 6329
PDF Downloads: 806
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板