First-principles study of 3d transition metal Co doped core-shell silicon nanowires

Liao Jian; Xie Zhao-Qi; Yuan Jian-Mei; Huang Yan-Ping; Mao Yu-Liang

doi:10.7498/aps.63.163101

Abstract

According to density functional first-principles calculations, we study the substitutional doping of Co atoms in core-shell silicon nanowires. By comparing the formation energies, we find that all the doping configurations obtained from shell-chain doping, core doping, and whole shell doping are stable, and core-shell doping silicon nanowire has the highest structural stability. All the doped configurations show metallic property, and the conductance channels increase with the increasing of doping concentration. Co-doped silicon nanowires show ferromagnetic, possessing magnetic moment. Bader charge analysis shows that charge is transferred from Si atoms to Co atoms in doped silicon nanowires. In transition metal Co atom, charge is transferred from 4s orbital to 3d and 4p orbital. The reducing of unpaired electron in 3d orbital and part of charge transferring from up-spin to down-spin in 4s, 3d and 4p orbital, makes magnetic moments in Co atom reduced.

Keywords:

Authors and contacts

1.
Key Laboratory for Micro-Nano Energy Materials and Devices of Hunan Province, Faculty of Materials, Optoelectronic and Physics, Xiangtan University, Xiangtan 411105, China;
2.
Key Laboratory for Computation and Simulation in Science and Engineering of Hunan Province, Faculty of Mathematics and Computational Science, Xiangtan University, Xiangtan 411105, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11374251, 11101346), the Scientific Research Foundation of the Education Bureau of Hunan Province, China (Grant Nos. 12K046, YB2011B029), and the Natural Science Foundation of Hunan Province, China (Grant No. 12JJ9002).

References

[1]	Morales A M, Lieber C M 1998 Science 279 208
[2]	Tang Y H, Zhang Y F, Lee C S, Wang N, Yu D P, Bello I, Lee S T 1998 Mater. Res. Soc. Symp. Proc. 526 73
[3]	Zhang J H, Gu F, Liu Q J, Gu B, Li M 2010 Acta Phys. Sin. 59 4226 (in Chinese) [张加宏, 顾芳, 刘清惓, 顾斌, 李敏 2010 物理学报 59 4226]
[4]	Liang W H, Ding X C, Chu L Z, Deng Z C, Guo J X, Wu Z H, Wang Y L 2010 Acta Phys. Sin. 59 8071 (in Chinese) [梁伟华, 丁学成, 褚立志, 邓泽超, 郭建新, 吴转花, 王英龙 2010 物理学报 59 8071]
[5]	Liang L, Xu Q F, Hu M L, Su H, Xiang G H, Zhou L B 2013 Acta Phys. Sin. 62 037301 (in Chinese) [梁磊, 徐琴芳, 忽满利, 孙浩, 向光华, 周利斌 2013 物理学报 62 037301]
[6]	Wang M L, Zhang C X, Wu Z L, Jing X L, Xu H J 2014 Chin. Phys. B 23 067802
[7]	Liu Y, Liang P, Shu H B, Cao D, Dong Q M, Wang L 2014 Chin. Phys. B 23 067304
[8]	Xing Y J, Yu D P, Xi Z H, Xue Z Q 2002 Chin. Phys. 11 1047
[9]	Holmes J D, Johnston K P, Doty R C 2000 Science 287 1471
[10]	Cui Y, Duan X F, Hu J T 2000 Phys. Chem. 104 5213
[11]	Baumer A, Stutzmann M S 2004 Appl. Phys. Lett. 85 943
[12]	Li D Y, Wu Y Y, Shi L 2003 Appl. Phys. Lett. 83 2934
[13]	Durgun E, Akman N, Ciraci S 2008 Phys. Rev. B 78 195116
[14]	Durgun E, Çakır D, Akman N 2007 Phys. Rev. Lett. 99 256806
[15]	Sen P, Glseren O, Yildirim T 2002 Phys. Rev. B 65 235433
[16]	Menon M, Andriotis N, Froudakis G 2002 Nano Lett. 2 301
[17]	Nishio K, Ozaki T, Morishita T 2010 Phys. Rev. B 81 115444
[18]	Dumitrică T, Hua M, Yakobson B I 2004 Phys. Rev. B 70 241303
[19]	Singh A K, Briere T M, Kumar V, Kawazoe Y 2003 Phys. Rev. Lett. 91 146802
[20]	Jang Y R, Jo C, Lee J I 2005 IEEE Trans. Magn. 41 3118
[21]	Berkdemir C, Gleeren O 2009 Phys. Rev. B 80 115334
[22]	Vila L, Vincent P, Pra L D D, Pirio G, Minoux E, Gangloff L, Demoustier-Champagne S, Sarazin N, Ferain E, Legras R, Piraux L, Legagneux P 2004 Nano Lett. 4 521
[23]	Zhao L Y, Liao K, Pynenburg M, Wong L, Heinig N, Thomas J P, Leung K T 2013 ACS Appl. Mater. Inter. 5 2410
[24]	Tsai C I, Yeh P H, Wang C Y, Wu H W, Chen U S, Liu M Y, Wu W W, Wang Z L 2009 Cryst. Growth Des. 9 4514
[25]	Seo K, Varadwaj K S K, Mohanty P, Lee S, Jo Y, Jung M H, Kim J, Kim B 2007 Nano Lett. 7 1240
[26]	Seo K, Lee S, Yoon H, In J, Varadwaj K S K, Jo Y, Jung M H, Kim J, Kim B 2009 ACS Nano 3 1145
[27]	Kresse G, Hafener J 1994 Phys. Rev. B 49 14251
[28]	Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[29]	Payne M C, Teter M P, Arias T A, Allan D C, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[30]	Kresse G, Hafener J 1994 Phys. Rev. B 49 14251
[31]	Blöchl P E 1994 Phys. Rev. B 50 17953
[32]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[34]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[35]	Menthfessel M, Paxton A T 1989 Phys. Rev. B 40 3616
[36]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

Cited By

[1]	Morales A M, Lieber C M 1998 Science 279 208
[2]	Tang Y H, Zhang Y F, Lee C S, Wang N, Yu D P, Bello I, Lee S T 1998 Mater. Res. Soc. Symp. Proc. 526 73
[3]	Zhang J H, Gu F, Liu Q J, Gu B, Li M 2010 Acta Phys. Sin. 59 4226 (in Chinese) [张加宏, 顾芳, 刘清惓, 顾斌, 李敏 2010 物理学报 59 4226]
[4]	Liang W H, Ding X C, Chu L Z, Deng Z C, Guo J X, Wu Z H, Wang Y L 2010 Acta Phys. Sin. 59 8071 (in Chinese) [梁伟华, 丁学成, 褚立志, 邓泽超, 郭建新, 吴转花, 王英龙 2010 物理学报 59 8071]
[5]	Liang L, Xu Q F, Hu M L, Su H, Xiang G H, Zhou L B 2013 Acta Phys. Sin. 62 037301 (in Chinese) [梁磊, 徐琴芳, 忽满利, 孙浩, 向光华, 周利斌 2013 物理学报 62 037301]
[6]	Wang M L, Zhang C X, Wu Z L, Jing X L, Xu H J 2014 Chin. Phys. B 23 067802
[7]	Liu Y, Liang P, Shu H B, Cao D, Dong Q M, Wang L 2014 Chin. Phys. B 23 067304
[8]	Xing Y J, Yu D P, Xi Z H, Xue Z Q 2002 Chin. Phys. 11 1047
[9]	Holmes J D, Johnston K P, Doty R C 2000 Science 287 1471
[10]	Cui Y, Duan X F, Hu J T 2000 Phys. Chem. 104 5213
[11]	Baumer A, Stutzmann M S 2004 Appl. Phys. Lett. 85 943
[12]	Li D Y, Wu Y Y, Shi L 2003 Appl. Phys. Lett. 83 2934
[13]	Durgun E, Akman N, Ciraci S 2008 Phys. Rev. B 78 195116
[14]	Durgun E, Çakır D, Akman N 2007 Phys. Rev. Lett. 99 256806
[15]	Sen P, Glseren O, Yildirim T 2002 Phys. Rev. B 65 235433
[16]	Menon M, Andriotis N, Froudakis G 2002 Nano Lett. 2 301
[17]	Nishio K, Ozaki T, Morishita T 2010 Phys. Rev. B 81 115444
[18]	Dumitrică T, Hua M, Yakobson B I 2004 Phys. Rev. B 70 241303
[19]	Singh A K, Briere T M, Kumar V, Kawazoe Y 2003 Phys. Rev. Lett. 91 146802
[20]	Jang Y R, Jo C, Lee J I 2005 IEEE Trans. Magn. 41 3118
[21]	Berkdemir C, Gleeren O 2009 Phys. Rev. B 80 115334
[22]	Vila L, Vincent P, Pra L D D, Pirio G, Minoux E, Gangloff L, Demoustier-Champagne S, Sarazin N, Ferain E, Legras R, Piraux L, Legagneux P 2004 Nano Lett. 4 521
[23]	Zhao L Y, Liao K, Pynenburg M, Wong L, Heinig N, Thomas J P, Leung K T 2013 ACS Appl. Mater. Inter. 5 2410
[24]	Tsai C I, Yeh P H, Wang C Y, Wu H W, Chen U S, Liu M Y, Wu W W, Wang Z L 2009 Cryst. Growth Des. 9 4514
[25]	Seo K, Varadwaj K S K, Mohanty P, Lee S, Jo Y, Jung M H, Kim J, Kim B 2007 Nano Lett. 7 1240
[26]	Seo K, Lee S, Yoon H, In J, Varadwaj K S K, Jo Y, Jung M H, Kim J, Kim B 2009 ACS Nano 3 1145
[27]	Kresse G, Hafener J 1994 Phys. Rev. B 49 14251
[28]	Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[29]	Payne M C, Teter M P, Arias T A, Allan D C, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[30]	Kresse G, Hafener J 1994 Phys. Rev. B 49 14251
[31]	Blöchl P E 1994 Phys. Rev. B 50 17953
[32]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[34]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[35]	Menthfessel M, Paxton A T 1989 Phys. Rev. B 40 3616
[36]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

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Vol. 63, Issue 16 - 2014-08-20

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