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Structural stability,electronic and optical properties of Ni-doped silicon nanowires are investigated by first-principles calculations based on the density functional theory. The results show that Ni can preferentially occupy substitutional sites near the surface of silicon nanowire. The doping of Ni atom in silicon nanowire introduces the impurity levels. The impurity level is mainly contributed by Ni 3d orbital. The decrease of the band gap results from the coupling of Ni 3d and Si 3p states. A strong absorption peak occurs in the low energy region of Ni-doped silicon nanowire,accompanied by the widening of the absorption band.
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Keywords:
- silicon nanowires /
- doping /
- electronic structure /
- optical properties
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[1] Peng Y C,Zhao X W,Fu G S 2002 Chinese Sci. Bull. 47 721 (in Chinese) [彭英才、赵新为、傅广生 2002 科学通报 47 721]
[2] Wang Y L,Xu W,Zhou Y,Chu L Z,Fu G S 2007 Laser Part. Beams 25 9
[3] Fu G S,Wang Y L,Chu L Z,Zhou Y,Yu W,Han L,Peng Y C 2005 Eur. Phys. Lett. 69 758
[4] 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 54 1683]
[5] Tang Y H,Pei L Z,Chen Y W,Guo C 2005 Phys. Rev. Lett. 95 116102
[6] Cui Y,Wei Q,Park H,Lieber C M 2001 Science 293 1289
[7] Hu S F,Wong W Z,Liu S S,Wu Y C,Sung C L,Huang T Y 2003 Solid State Commun. 125 351
[8] Bai Z G,Yu D P,Wang J J,Zou Y H,Qian W,Fu J S,Feng S Q,Xu J,You L P 2000 Mater. Sci. Eng. B 72 117
[9] Ma D D D,Lee C S,Au F C K,Tong S Y,Lee S T 2003 Science 299 1874
[10] Pei L Z,Tang Y H,Cheng Y W,Zhang Y 2004 J. Funct. Mat. Dev. 10 399 (in Chinese) [裴立宅、唐元洪、陈扬文、张 勇 2004 功能材料与器件学报 10 399]
[11] Lu M,Li M K,Kong L B,Gou X Y,Li H L 2003 Chem. Phys. Lett. 374 542
[12] Landman U,Barnett R N,Scherbakov A G,Avouris P 2000 Phys.Rev. Lett. 85 1958
[13] Song Y,Andrew L S,Song J 2007 Nano Letters 7 965
[14] Wu Y,Xing J,Yang C,Lu W,Lieber C M 2004 Nature 430 61
[15] Zhai Z Y,Wu X S,Zhang W,Qian B,Zhang Y M,Zhang F M,Yan W S,Wang F,Gao C 2007 Int. J. Mod. Phys. B 21 3469
[16] Tang Y H,Sham T K,Jurgensen A,Hu Y F,Lee C S,Lee S T 2002 Appl. Phys. Lett. 80 3709
[17] Lan Anh T T,Yu S S,Ihm Y E,Kim D J,Hong S K,Kim C S 2009 Physica B 404 1686
[18] Li Q,Fan G H 2010 Acta Phys. Sin. 59 4170 (in Chinese) [李 琦、范广涵 2006 59 4170]
[19] 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
[20] Li Q B,Li R Q,Zeng Y Z,Zhu Z Z 2006 Acta Phys. Sin. 55 837 (in Chinese) [李秋宝、李仁全、曾永志、朱梓忠 2006 55 837]
[21] Guan L,Li Q,Zhao Q X,Guo J X,Zhou Y,Jin L T,Geng B,Liu B T 2009 Acta Phys. Sin. 58 5624 (in Chinese) [关 丽、李 强、赵庆勋、郭建新、周 阳、金利涛、耿 波、刘保亭 2009 58 5624]
[22] Hou Q Y 2010 Acta Phys. Sin. 59 4156 (in Chinese) [侯清玉 2010 59 4156]
[23] Ni M,Luo G F,Lu J,Lai L,Wang L,Jing M W,Song W,Gao Z X,Li G P,Mei W N,Yu D P 2007 Nanotechnology 18 505707(1-7)
[24] Fagan S B,Baierle R J,Mota R,Do Silva A J R,Fazzio A 2000 Phys. Rev. B 61 9994
[25] Zhao X Y,Wei C M,Yang L,Chou M Y 2004 Phys. Rev. Lett. 92 236805
[26] Long R,Dai Y,Huang B B,Sun X Q 2008 Comput. Mater. Sci. 42 161
[27] Zhang Z Z,Partoens B,Chang K,Peeters F M 2008 Phys. Rev. B 77 155201
[28] Ma L,Zhao J J,Wang J G,Wang B L,Wang G H 2007 Phys. Rev. B 75 045312
[29] Giorgi G,Cartoixa X,Sgamellotti A,Rurali R 2008 Phys. Rev.B 78 115327
[30] Durgun E,Akman N,Ataca C,Ciraci S 2007 Phys. Rev. B 76 245323
[31] Xu Q,Li J B,Li S S,Xia J B 2008 J. Appl. Phys 104 084307
[32] Peng Y C,Fu G S,Yu W,Li S Q,Wang Y L 2004 Simicond. Sci. Technol. 19 759
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