镍掺杂硅纳米线电子结构和光学性质的第一性原理研究

梁伟华; 丁学成; 褚立志; 邓泽超; 郭建新; 吴转花; 王英龙

doi:10.7498/aps.59.8071

摘要

利用基于密度泛函理论的第一性原理计算,对镍掺杂硅纳米线的结构稳定性、电子与光学性质进行了研究.结果表明:Ni容易占据硅纳米线表面的替代位置.镍掺杂后的硅纳米线引入了杂质能级,杂质能级主要来源于Ni的3d电子的贡献.由于Ni的3d态和Si的3p态的耦合作用,使禁带宽度变窄.掺杂后的硅纳米线在低能区出现了一个较强的吸收峰,且吸收带出现宽化现象.

关键词:

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.

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),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

参考文献

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施引文献

[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 物理学报 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 物理学报 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 物理学报 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 物理学报 58 5624]
[22]	Hou Q Y 2010 Acta Phys. Sin. 59 4156 (in Chinese) [侯清玉 2010 物理学报 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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