Ni 掺杂ZnO纳米线的电子结构与磁性

doi:10.3866/PKU.WHXB20111016

物理化学学报 >> 2011, Vol. 27 >> Issue (10): 2326-2332.doi: 10.3866/PKU.WHXB20111016

Ni 掺杂ZnO纳米线的电子结构与磁性

张富春¹, 张威虎¹, 董军堂¹, 张志勇²

1. 延安大学物理与电子信息学院, 陕西延安 716000;
2. 西北大学信息科学与技术学院, 西安 710127

收稿日期:2011-05-30 修回日期:2011-07-26 发布日期:2011-09-27
通讯作者: 张富春 E-mail:zhangfuchun72@163.com
基金资助:
国家自然科学基金(60976069), 陕西省自然科学基金(2010JM8020), 陕西省教育厅专项科研基金(2010JK923, 11JK0846)和延安大学博士科研启动基金(YD2009-01)资助项目

Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

ZHANG Fu-Chun¹, ZHANG Wei-Hu¹, DONG Jun-Tang¹, ZHANG Zhi-Yong²

1. College of Physics & Electronic Information, Yan'an University, Yan'an 716000, Shannxi Province, P. R. China;
2. School of Information Science and Technology, Northwest University, Xi'an 710127, P. R. China

Received:2011-05-30 Revised:2011-07-26 Published:2011-09-27
Contact: ZHANG Fu-Chun E-mail:zhangfuchun72@163.com
Supported by:
The project was supported by the National Natural Science Foundation of China (60976069), Natural Science Foundation of Shaanxi Province, China (2010JM8020), Specialized Research Fund of the Educational Committee of Shaanxi Province, China (2010JK923, 11JK0846), and Scientific Research Foundation for Doctor of Yan'an University, China (YD2009-01).

摘要/Abstract

摘要： 采用自旋极化密度泛函理论系统研究了Ni 掺杂ZnO纳米线的电子结构、磁学和光学性质. 磁学性质计算结果显示六种Ni 掺杂ZnO纳米线的磁性耦合体系出现了铁磁(FM)、反铁磁(AFM)和顺磁(PM)三种不同的耦合状态. 能量计算结果表明Ni 原子在纳米线外表面沿[0001]方向替代Zn原子时能量最低, 体系的AFM耦合相对稳定, AFM体系表现出金属性. 态密度计算结果显示FM耦合在费米能级附近出现了明显的自旋极化现象,发生了强烈的Ni 3d 和O 2p 杂化效应, 掺杂产生的磁矩主要来源于Ni 3d 未成对轨道电子和部分O 2p 轨道电子的贡献, FM耦合表现出半金属性. 另外, 光学性质计算结果显示Ni 掺杂ZnO纳米线的远紫外吸收峰发生了红移现象, 而380 nm附近的近紫外吸收峰发生了明显的蓝移现象, 在整个紫外区都表现出了优异的发光性能.以上结果表明Ni 掺杂ZnO纳米线是一种很有前途的磁光电子材料.

关键词: 氧化锌, 纳米线, 第一性原理, 掺杂, 磁学性质

Abstract: Based on spin-polarized density functional theory we studied the electronic structures, magnetic and optical properties of Ni-doped ZnO nanowires. The magnetic results show that three magnetic coupling states are present: ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states for the six kinds of Ni-doped configurations. The calculated energy results indicate that antiferromagnetic coupling is more stable when Ni atoms substitute for Zn atoms in the ZnO nanowires on the outside surface along the [0001] direction. AFM coupling has a metallic nature. The FM results from the density of states show that the spin polarization phenomenon appears near the Fermi level and causes strong hybridization between Ni 3d and O 2p. Moreover, the magnetic moments mainly originate from the unpaired electrons of the Ni 3d orbitals and the electrons of the O 2p orbitals contribute a little to the magnetic moments. The coupling of FM has a half-metal nature. In addition, the optical properties indicate that the absorption peaks show a significant red shift and good emission in the far UV band while a blue shift is apparent for the near UV band (380 nm). These results indicate that the Ni-doped ZnO nanowires are promising magneto-optical electronic materials and they can be used for nanoscale spintronics device materials.

Key words: ZnO, Nanowire, First-principles, Doping, Magnetic property

MSC2000:

O646

张富春, 张威虎, 董军堂, 张志勇. Ni 掺杂ZnO纳米线的电子结构与磁性[J]. 物理化学学报, 2011, 27(10): 2326-2332.

ZHANG Fu-Chun, ZHANG Wei-Hu, DONG Jun-Tang, ZHANG Zhi-Yong. Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires[J]. Acta Phys. -Chim. Sin., 2011, 27(10): 2326-2332.

参考文献

(1) Ohno, H. Science 1998, 291, 951.
(2) Pan, Z.W.; Dai, Z, R.; Wang, Z. L. Science 2001, 281, 1947.
(3) Jian,W. B.; Wu, Z. Y.; Huang, R. T.; Chiang, S. J.; Lan, M. D.; Lin, J. J. Phys. Rev. B 2006, 73, 233308.

(4) Sluiter, M. H. F.; Kawazoe, Y.; Sharma, P.; Inoue, A.; Raju,A.R.; Rout, C.; Waghmare, U. V. Phys. Rev. Lett. 2005, 94, 187204.

(5) Kulkarni, J. S.; Kazakova, O.; Holmes, J. D. Appl. Phys. A:Mater. Sci. Pro. 2006, 85, 277.

(6) Chang, Y. Q.; Wang, D. B.; Luo, X. H.; Xu, X. Y.; Chen, X. H.; Li, L.; Chen, C. P.; Wang, R. M.; Xu, J.; Yu, D. P. Appl. Phys. Lett. 2003, 83, 4020.
(7) Chou, S. Y.; Krauss, P. R.; Zhang,W. J. Vac. Sci. Technol. B1997, 15, 2897.

(8) Jun, Y.; Jung, Y.; Cheon, J. J. Am. Chem. Soc. 2002, 124, 615.

(9) Li, Y. F.; Zhou, Z.; Chen, Y. S.; Chen, Z. F. J. Chem. Phys. 2009, 130, 204706.

(10) Dietl, T.; Ohno, H.; Matsukura, F.; Cibert, J.; Ferrand, D.Science 2000, 287, 1019.

(11) Sluiter, M. H. F.; Kawazoe, Y.; Sharma, P.; Inoue, A.; Raju, A.R.; Rout, C.; Waghmare, U. V. Phys. Rev. Lett. 2005, 94,187204.

(12) Zhou, Z.; Li, Y. F.; Liu, L.; Chen, Y. S.; Zhang, S. B.; Chen, Z.F. J. Phys. Chem. C 2008, 112, 13926.

(13) Li, Y. F.; Zhou, Z.; Jin, P.; Chen, Y. S.; Zhang, S. B.; Chen, Z. F.J. Phys. Chem. C 2010, 114, 12099.

(14) Liu, X. X.; Lin, F. T.; Sun, L. L.; Cheng,W. J.; Ma, X. M.; Shi,W. Z. Appl. Phys. Lett. 2006, 88, 062508.

(15) Cui, J. B.; Gibson, U. J. Appl. Phys. Lett. 2005, 87, 133108.

(16) He, J. H.; Lao, C. S.; Chen, L. J.; Davidovic, D.; Wang, Z. L.J. Am. Chem. Soc. 2005, 127, 16376.

(17) Wakano, T.; Fujimura, N.; Morinaga, Y.; Abe, N.; Ito, T. Physica E 2001, 10, 260.
(18) Al-Harbi, T. Journal of Alloys and Compounds 2011, 509, 387.

(19) Cheng, C.W.; Xu, G. Y.; Zhang, H. Q.; Luo, Y. Mater. Lett.2008, 62, 1617.

(20) Yin, Z.; Chen, N.; Yang, F.; Song, S.; Chai, C.; Zhong, J.; Qian,H.; Ibrahim, K. Solid State Commun. 2005, 135, 430.

(21) Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert,M. I. J.; Refson, K.; Payne, M. C. Zeitschrift fuer Kristallographie 2005, 220, 567.
(22) Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 44, 013298.

(23) Sapra, A.; Sarma, D. D. Phys. Rev. B 2004, 69, 25304.
(24) Ermoshin, V. A.; Veryazov, V. A. Phys. Stat. Sol. 1995, B189,K49.
(25) Usuda, M.; Hamada, N. Phys. Rev. B 2002, 66, 125101.

(26) Wander, A.; Harrison, N. M. Surf. Sci. Lett. 2000, 23, L342.
(27) Zhang, Z. H.; Qi, X. Y.; Jian, J. K.; Duan, X. F. Micron 2006, 37, 229.

(28) Kong, Y. C.; Yu, D. P.; Zhang, B.; Fang,W.; Feng, S. Q. Appl. Phys. Lett. 2001, 78, 407.
(29) Chen, T.; Xing, G. Z.; Zhang, Z.; Chen, H. Y.; Wu, T.Nanotechnology 2008, 19, 435711.

(30) Twardowski, A.; Dietl, T.; Demianiuk, M. Solid State Commun.1983, 48, 845.

(31) Kolodziejski, L. A.; Gunshor, R. L.; Venkatasubramanian, R.; Bonsett, T. C.; Frohne, R.; Datta, S.; Bylsma, R. B.; Becker,W.M.; Nurmikko, A. V. J. Vac. Sci. Technol. B 1986, 4, 583.
(32) Lee, Y. R.; Ramdas, A. K.; Aggarwal, R. L. Phys. Rev. B 1988, 38, 10600.

[1]	陈福山,赵松林,杨涛,江涛涛,倪珺,张群峰,李小年. Cu2-MnO_x高效催化1, 2, 3, 4-四氢喹啉氧化脱氢芳构化[J]. 物理化学学报, 2019, 35(7): 775 -786 .
[2]	刘艳芳,胡兵,尹雅芝,刘国亮,洪昕林. 无表面活性剂条件下一锅法制备金属/氧化锌复合材料用于催化二氧化碳加氢制甲醇反应[J]. 物理化学学报, 2019, 35(2): 223 -229 .
[3]	彭鹏,刘洪涛,武斌,汤庆鑫,刘云圻. 氮掺杂石墨烯的p型场效应及其精细调控[J]. 物理化学学报, 2019, 35(11): 1282 -1290 .
[4]	毕富珍,郑晓,任志勇. 甲胺基-甲脒基混合钙钛矿的第一性原理研究[J]. 物理化学学报, 2019, 35(1): 69 -75 .
[5]	陈彦焕,李教富,刘辉彪. 石墨炔-有机共轭分子复合材料的制备及其储锂性能[J]. 物理化学学报, 2018, 34(9): 1074 -1079 .
[6]	李勇军,李玉良. 石墨炔的化学修饰及功能化[J]. 物理化学学报, 2018, 34(9): 992 -1013 .
[7]	陈克,孙振华,方若翩,李峰,成会明. 锂硫电池用石墨烯基材料的研究进展[J]. 物理化学学报, 2018, 34(4): 377 -390 .
[8]	方磊,孙铭骏,曹昕睿,曹泽星. 类单晶硅结构Si(C≡C－C₆H₄－C≡C)₄新材料的力学与光学性质：第一性原理研究[J]. 物理化学学报, 2018, 34(3): 296 -302 .
[9]	黄鹏,元利刚,李耀文,周祎,宋波. 左旋多巴和N, N-二甲基亚砜共掺杂PEDOT:PSS作为空穴传输层的高性能p-i-n型钙钛矿太阳能电池[J]. 物理化学学报, 2018, 34(11): 1264 -1271 .
[10]	许利刚, 邱伟, 陈润锋, 张宏梅, 黄维. ZnO电极修饰层在钙钛矿太阳能电池中的应用[J]. 物理化学学报, 2018, 34(1): 36 -48 .
[11]	申海波,江浩,刘易斯,郝佳瑜,李文章,李洁. 氮、硫共掺杂的碳负载的钴@碳化钴:一种高效的非贵金属氧还原电催化剂[J]. 物理化学学报, 2017, 33(9): 1811 -1821 .
[12]	鄢慧君,李彪,蒋宁,夏定国. 阴离子硫氧化还原与Li_1-xNiO_2-yS_y的结构稳定性:第一性原理研究[J]. 物理化学学报, 2017, 33(9): 1781 -1788 .
[13]	汪秀秀,赵健伟,余刚. 孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟[J]. 物理化学学报, 2017, 33(9): 1773 -1780 .
[14]	蒙延双,王琛,王磊,王功瑞,夏军,朱福良,ZHANG Yue. 微波辅助裂解离子液体制备硫氮共掺杂多孔碳材料[J]. 物理化学学报, 2017, 33(9): 1915 -1922 .
[15]	陈驰,张雪,周志有,张新胜,孙世刚. S掺杂促进Fe/N/C催化剂氧还原活性的实验与理论研究[J]. 物理化学学报, 2017, 33(9): 1875 -1883 .

Ni 掺杂ZnO纳米线的电子结构与磁性

Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 10