Citation: LIANG Wei-Hua, WANG Xiu-Li, DING Xue-Cheng, CHU Li-Zhi, DENG Ze-Chao, FU Guang-Sheng, WANG Ying-Long. Stability and Electronic Structures of Au-Doped Silicon Nanowires[J]. Acta Physico-Chimica Sinica, ;2011, 27(07): 1615-1620. doi: 10.3866/PKU.WHXB20110729 shu

Stability and Electronic Structures of Au-Doped Silicon Nanowires

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

Received Date: 21 February 2011
Available Online: 1 June 2011
Fund Project: 国家自然科学基金(10774036) (10774036)河北省自然科学基金(E2008000631)资助项目 (E2008000631)

We calculated the formation energies, band structure, density of states, and magnetic properties of Au-doped hydrogen-passivated silicon nanowires (SiNWs) along the [100] direction at different positions by first-principles method based on density functional theory. We considered the substitutional positions, the interstitial positions with tetrahedral symmetry, and the interstitial positions with hexa nal symmetry. The results show that Au preferentially occupies the center substitutional position of the silicon nanowire. The doping of Au into silicon nanowires introduces an impurity level near the Fermi level. The bandgap values were less than those of pure silicon nanowires. For the substitutionally doping of silicon nanowires the density of states near the Fermi level were mainly contributed to by the Au d and p orbitals and the Si p orbital. Ferromagnetic behavior of the substitutionally doped nanowire was observed upon coupling the Au d and Si p states. For the interstitial doping of silicon nanowires nonmagnetic behavior was predicted. In addition, we also interpret the electronic and magnetic properties in terms of a simple analysis based on the atomic orbitals and electron filling.
- Silicon nanowire,
- First-principles,
- Doping-method,
- Formation energy,
- Density of state,
- Magnetic property
1. [1]
  
  (1) Cui, Y.; Zhong, Z.;Wang, D.;Wang,W.; Lieber, P. Nano Lett. 2003, 3 (2), 149.
2. [2]
  (2) Hu, S. F.;Wang,W. Z.; Liu, S. S.;Wu, Y. C.; Song, S. L.; Huang, T. Y. Solid State Commun. 2003, 125, 351.
3. [3]
  (3) Duan, X. F.; Huang, Y.; Agarwal, R.; Lieber, C. M. Nature 2003, 421, 241
4. [4]
  (4) Tang, Y. H.; Sun, X. H.; Au, F. C. K.; Liao, L. S.; Peng, H. Y.; Lee, C. S.; Lee, S. T.; Sham, T. K. Appl. Phys. Lett. 2001, 79, 1673.
5. [5]
  (5) Zhou, G.W.; Li, H.; Sun, H. P.; Yu, D. P.;Wang, Y. Q.; Huang, X. J.; Chen, Q. L.; Zhang, Z. Appl. Phys. Lett. 1999, 75, 2447.
6. [6]
  (6) Huang, C. T.; Hsin, C. L.; Huang, K.W.; Lee, C. Y.; Yeh, P. H.; Chen, L. J. Appl. Phys. Lett. 2007, 91, 093133.
7. [7]
  (7) Wu, H.W.; Tsai, C. J.; Chen, L. J. Appl. Phys. Lett. 2007, 90, 043121.
8. [8]
  (8) Landman, U.; Barnett, R. N.; Scherbakov, A. G.; Avouris, P. Phys. Rev. Lett. 2000, 85, 1958.
9. [9]
  (9) Bai, Y. Z.; Zhao, G. F.; Shen, X. F.; Sun, J. M.;Wang, Y. X. Acta Phys. -Chim. Sin. 2011, 27, 39. [白燕枝, 赵高峰, 沈学锋, 孙建敏, 王渊旭. 物理化学学报, 2011, 27, 39.]
10. [10]
  (10) Yu, L.; Zheng, G.; He, K. H.; Zeng, Z. L.; Chen, Q. L.;Wang, Q. B. Acta Phys. -Chim. Sin. 2010, 26, 763. [喻力, 郑广, 何开华, 曾中良, 陈琦丽, 王清波. 物理化学学报, 2010, 26, 763.]
11. [11]
  (11) Long, R.; Dai, Y.; Huang, B. B. Comput. Mater. Sci. 2008, 42, 161.
12. [12]
  (12) Zhang, Z. Z.; Partoens, B.; Chang, K.; Peeters, F. M. Phys. Rev. B 2008, 77, 155201.
13. [13]
  (13) Küwen, F.; Leitsmann, R.; Bechstedt, F. Phys. Rev. B 2009, 80, 045203.
14. [14]
  (14) Liu, Q. H.; Yan,W. S.;Wei, H.; Sun, Z. H.; Pan, Z. Y.; Soldatov, A. V.; Mai, C.; Pei, C. J.; Zhang, X. F.; Jiang, Y.;Wei, S. Q. Phys. Rev. B 2008, 77, 245211.
15. [15]
  (15) Leitsmann, R.; Panse, C.; Küwen, F.; Bechstedl, F. Phys. Rev. B 2009, 80, 104412.
16. [16]
  (16) Leitsmann, R.; Küwen , F.; Radl, C.; Panse, C.; Bechstedl, F. J. Chem. Theory Comput. 2010, 6 (2), 353.
17. [17]
  (17) Ma, L.; Zhao, J. J.;Wang, J. G.;Wang, B. L.;Wang, G. G. Phys. Rev. B 2007, 75, 045312.
18. [18]
  (18) Peelaers, H.; Partoens, B.; Peelaers, F. M. Nano Lett. 2006, 6, 2781.
19. [19]
  (19) Singh, A. K.; Kumar, V.; Kote, R.; Kawazoe,Y. Nano Lett. 2006, 6, 920.
20. [20]
  (20) Fernandez-Serra, M. V.; Adessi, C. H.; Blase, X. Phys. Rev. Lett. 2006, 96, 166805.
21. [21]
  (21) Giorgi, G.; Cartoixa, X.; Sgamellotti, A.; Rurali, R. Phys. Rev .B 2008, 78, 115327.
22. [22]
  (22) Durgun, E.; Akman, N.; Ataca, C.; Ciraci, S. Phys. Rev. B 2007, 76, 245323.
23. [23]
  (23) Durgu, E.; Akman, N.;Ciraci, S. Phys. Rev. B 2008, 78, 195116.
24. [24]
  (24) Xu, Q.; Li, J. B.; Li, S. S.; Xia, J. B. J. Appl. Phys. 2008, 104, 084307.
25. [25]
  (25) Liang,W. H.; Ding, X. C.; Chu, L. Z.; Deng, Z. C.; Guo, J. X.; Wu, Z. H.;Wang, Y. L. Acta Phys. Sin. 2010, 59, 8071. [梁伟华, 丁学成, 褚立志, 邓泽超, 郭建新, 吴转花, 王英龙. 物理学报, 2010, 59, 8071.]
26. [26]
  (26) Laboratory of Semiconductor Physics, Department of Physics, Xiamen University. Technological Fundamentals of Semiconductor Device; People's Education Press: Beijing, 1979; pp 91-95. [厦门大学物理系半导体物理研究室. 半导体器件工艺原理. 北京: 人民教育出版社, 1979: 91-95.]
1. [1]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
2. [2]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
3. [3]
  Yanbo LIU , Jiadong LIU , Qing XIONG , Wutong ZHANG , Zhaosheng ZHANG . First-principles study on the optoelectronic properties and defect characteristics of CeBN₃ (B=Ta, Nb). Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1155-1163. doi: 10.11862/CJIC.20260018
4. [4]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
5. [5]
  Fuhong WAN , Zhaosheng LI , Jian CUI , Xin SU , Yi′neng HUANG . First-principles study of the cation size effect on birefringence in K₃RE(VO₄)₂ (RE=Sc, Y, La, Lu). Chinese Journal of Inorganic Chemistry, 2026, 42(8): 1658-1668. doi: 10.11862/CJIC.20260009
6. [6]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . 二维半金属/硅异质结中肖特基势垒高度的准确高效预测. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-0. doi: 10.1016/j.actphy.2025.100078
7. [7]
  Shiqian WEI , Xinyu TIAN , Hong LIU , Maoxia CHEN , Fan TANG , Qiang FAN , Weifeng FAN , Yu HU . Oxygen reduction reaction/oxygen evolution reaction catalytic performances of different active sites on nitrogen-doped graphene loaded with iron single atoms. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1776-1788. doi: 10.11862/CJIC.20250102
8. [8]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
9. [9]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
10. [10]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
11. [11]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
12. [12]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
13. [13]
  Jianqiao ZHANG , Yang LIU , Yan HE , Yaling ZHOU , Fan YANG , Shihui CHENG , Bin XIA , Zhong WANG , Shijian CHEN . Ni-doped WP₂ nanowire self-standingelectrode: Preparation and alkaline electrocatalytic hydrogen evolution property. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1610-1616. doi: 10.11862/CJIC.20240444
14. [14]
  Ning LI , Siyu DU , Xueyi WANG , Hui YANG , Tao ZHOU , Zhimin GUAN , Peng FEI , Hongfang MA , Shang JIANG . Preparation and efficient catalysis for olefins epoxidation of a polyoxovanadate-based hybrid. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 799-808. doi: 10.11862/CJIC.20230372
15. [15]
  Yueyue WEI , Xuehua SUN , Hongmei CHAI , Wanqiao BAI , Yixia REN , Loujun GAO , Gangqiang ZHANG , Jun ZHANG . Two Ln-Co (Ln=Eu, Sm) metal-organic frameworks: Structures, magnetism, and fluorescent sensing sulfasalazine and glutaraldehyde. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2475-2485. doi: 10.11862/CJIC.20240193
16. [16]
  Xiaxia LIU , Xiaofang MA , Luxia GUO , Xianda HAN , Sisi FENG . Structure and magnetic properties of Mn(Ⅱ) coordination polymers regulated by N-auxiliary ligands. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 587-596. doi: 10.11862/CJIC.20240269
17. [17]
  Yinling HOU , Jia JI , Hong YU , Xiaoyun BIAN , Xiaofen GUAN , Jing QIU , Shuyi REN , Ming FANG . A rhombic Dy₄-based complex showing remarkable single-molecule magnet behavior. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 605-612. doi: 10.11862/CJIC.20240251
18. [18]
  Xinxin YU , Yongxing LIU , Xiaohong YI , Miao CHANG , Fei WANG , Peng WANG , Chongchen WANG . Photocatalytic peroxydisulfate activation for degrading organic pollutants over the zero-valent iron recovered from subway tunnels. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 864-876. doi: 10.11862/CJIC.20240438
19. [19]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
20. [20]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390

Get Citation

PDF

XML

Metrics

PDF Downloads(1403)
Abstract views(2902)
HTML views(47)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142