锰掺杂浓度和位置对石墨烯磁性的影响

doi:10.3969/j.issn.1001-2400.2015.04.013

J4 ›› 2015, Vol. 42 ›› Issue (4): 76-80+106.doi: 10.3969/j.issn.1001-2400.2015.04.013

锰掺杂浓度和位置对石墨烯磁性的影响

刘佳佳1;雷天民1;张玉明2;陈得林1;郭辉2;张志勇3

(1. 西安电子科技大学先进材料与纳米科技学院，陕西西安 710071；
2. 西安电子科技大学微电子学院，陕西西安 710071;
3. 西北大学信息科学与技术学院，陕西西安 710069)

收稿日期:2014-04-08 出版日期:2015-08-20 发布日期:2015-10-12
通讯作者: 刘佳佳
作者简介:刘佳佳(1986-)，女，西安电子科技大学硕士研究生，E-mail：liujia1120@126.com．
基金资助:
国家科技重大专项资助项目(2011ZX02707)

Effect ofthe manganese doping concentration and site on the magnetism of graphene

LIU Jiajia1;LEI Tianmin1;ZHANG Yuming2;CHEN Delin1;GUO Hui2;ZHANG Zhiyong3

(1. School of Advanced Materials and Nanotechnology, Xidian Univ., Xi'an 710071, China;
2. School of Microelectronic, Xidian Univ., Xi'an 710071, China;
3. School of Information Technology, Northwest Univ., Xi'an 710069, China)

Received:2014-04-08 Online:2015-08-20 Published:2015-10-12
Contact: LIU Jiajia

摘要/Abstract

摘要：

基于密度泛函理论，计算出锰掺杂石墨烯在不同掺杂浓度及杂质原子占据不同格点位置条件下的总磁矩和电子自旋态密度．计算结果表明: 系统的总磁矩随掺杂浓度增加而变大，在相同掺杂浓度条件下，掺杂原子取不同自旋方向时呈现出更强的磁性．同时发现，杂质原子得失电子能力及超胞的总磁矩都与Mn原子占据的格点位置有关，同种晶格掺杂更有利于增强系统的磁性，表明通过改变掺杂条件有可能对石墨烯的磁性进行调控．通过对系统总自旋态密度和分波态密度的分析，显示Mn掺杂石墨烯超胞系统的磁性机制与Mn原子的d态电子和C原子的p态电子的p-d交换关联作用有关．

关键词: 石墨烯, 磁性, 锰掺杂, 掺杂浓度, 格点位置

Abstract:

Based on the density functional theory, the total magnetic moment and the density of states of Mn-doped graphene are calculated in the case of different impurity concentrations and lattice positions. The results show that the total magnetic moment goes up with the increase of doping concentration. Under the condition of the same impurity concentration, the Mn atoms in different spin directions can make the magnetism stronger. Meanwhile, it is found that the ability to gain and lose electrons of impurities, and the magnetic properties of the supercell are associated with the lattice positions occupied by Mn atoms. Doping in the same lattice has an advantage to enhance the magnetism, meaning that the magnetism of graphene can likely be controlled by changing doping conditions. By analyzing the total and partial density of states, it is concluded that the magnetic mechanism of Mn-doped graphene is relevant to the p-d exchange correlation function of Mn-d and C-p electrons.

Key words: graphene, magnetic properties, manganese doping, impurity concentration, lattice site

中图分类号:

刘佳佳;雷天民;张玉明;陈得林;郭辉;张志勇. 锰掺杂浓度和位置对石墨烯磁性的影响[J]. J4, 2015, 42(4): 76-80+106.

LIU Jiajia;LEI Tianmin;ZHANG Yuming;CHEN Delin;GUO Hui;ZHANG Zhiyong. Effect ofthe manganese doping concentration and site on the magnetism of graphene[J]. J4, 2015, 42(4): 76-80+106.

参考文献

［1］ Novoselov K S, Geim A K, Morozov S V, et al. Electric Field Effect in Atomically Thin Carbon Films ［J］. Science, 2004, 306: 666-669.
［2］ Geim A K. Graphene: Status and Prospects ［J］. Science, 2009, 324(5934): 1530-1534.
［3］ Wu J, Pisula W, Müllen K. Graphenes as Potential Material for Electronics ［J］. Chemical Reviews, 2007, 107(3): 718-747.
［4］ Abanin D A, Morozov S V, Ponomarenko L A, et al. Giant Nonlocality Near the Dirac Point in Graphene ［J］. Science, 2011, 332(6027): 328-330.
［5］ Zhou J, Wang Q, Sun Q, et al. Ferromagnetism in Semihydrogenated Graphene Sheet ［J］. Nano Letters, 2009, 9(11): 3867-3870.
［6］ eenaerts O, Partoens B, Peeters F M. Adsorption of H₂O, NH₃, CO, NO₂, and NO on Graphene ［J］. Physical Reviews B, 2008, 77(12): 125416.
［7］胡小会, 许俊敏, 孙立涛. 金掺杂锯齿型石墨烯纳米带的电磁学特性研究［J］. 物理学报, 2012, 61(4): 047106.
Hu Xiaohui, Xu Junmin, Sun Litao. Research of Electronic and Magnetic Properties on Gold Doped Zigzag Graphene Nanoribbons ［J］. Acta Physica Sinica, 2012, 61(4): 047106.
［8］ Sipahi G M, ZuticIgor, Atodiresei N, et al. Spin Polarization of Co (0001)/graphene Junctions from First Principles ［J］. Journal of Physics: Condensed Matter, 2014, 26(10): 104204.
［9］ Yu G, Lü X, Jiang L, et al. Structural, Electronic and Magnetic Properties of Transition-metal Embedded Zigzag-edged Graphene Nanoribbons ［J］. Journal of Physics D: Applied Physics, 2013, 46(37): 375303.
［10］ Liu X Y, Zhang J M. Formaldehyde Molecule Adsorbed on Doped Graphene: a First-principles Study ［J］. Applied Surface Science, 2014, 293: 216-219.
［11］ Santos E J G, Sanchez-Portal D, Ayuela A. Magnetism of Substitutional Co Impurities in Graphene: Realization of Single π Vacancies ［J］. Physical Reviews B, 2010, 81(12): 125433.
［12］ Yazyev O V, Helm L. Defect-induced Magnetism in Graphene ［J］. Physical Reviews B, 2007, 75(12): 125408.
［13］ Chen J H, Li L, Cullen W G, et al. Tunable Kondo Effect in Graphene with Defects ［J］. Nature Physics, 2011, 7(7): 535-538.
［14］ Lei T M, Liu J J, Zhang Y M, et al. Quantum Explanation for Magnetic Properties of Mn-Doped Graphene ［J］. Chinese Physics B, 2013, 22(11): 117502.
［15］ Liu J J, Lei T M, Zhang Y M, et al. First-principle Calculations for Magnetism of Mn-doped Graphene ［J］. Advanced Materials Research, 2013, 709: 184-187.
［16］ Son Y W, Cohen M L, Louie S G. Energy Gaps in Graphene Nanoribbons ［J］. Physical Reviews Letters, 2006, 97(21): 216803.
［17］ Yue S Y, Yan Q B, Zhu Z G, et al. First-principles Study on Electronic and Magnetic Properties of Twisted Graphene Nanoribbon and Mbius Strips ［J］. Carbon, 2014, 71: 150-158.
［18］ Li Y, Zhang W, Morgenstern M, et al. Electronic and Magnetic Properties of Zigzag Graphene Nanoribbons on the (111) Surface of Cu, Ag, and Au ［J］. Physical Review Letters, 2013, 110(21): 216804.
［19］ Wu M H, Zeng X C, Jena P. Unusual Magnetic Properties of Functionalized Graphene Nanoribbons ［J］. The Journal of Physical Chemistry Letters, 2013, 4(15): 2482-2488.
［20］ Hohenberg P, Kohn W. Inhomogeneous Electron Gas ［J］. Physical Reviews, 1964, 136(3B): B864-B871.
［21］ Perdew J P, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple ［J］. Physical Reviews Letters, 1996, 77(18): 3865-3868.
［22］ Pfrommer B G, Cote M, Louie S G, et al. Relaxation of Crystals with the Quasi-Newton Method ［J］. Journal of Computational Physics, 1997, 131(1): 233-240.
［23］金汉民. 磁性物理［M］. 北京: 科学出版社, 2013: 84-85.

[1]	娄利飞;王东洋;潘青彪;张军琴. 十字形石墨烯纳米结的电子输运特性[J]. 西安电子科技大学学报, 2017, 44(5): 87-91+120.
[2]	娄利飞;潘青彪;张军琴;周晓乐. 石墨烯/碳纳米管三维结构的电子输运特性[J]. 西安电子科技大学学报, 2016, 43(3): 85-89.
[3]	戴显英1;王伟1;张鹤鸣1;何林2;张静2;胡辉勇1;吕懿1. 四探针法测量应变Si_1-xGe_x掺杂浓度[J]. J4, 2003, 30(2): 255-258.
[4]	张为;姚素英;张生才;曲宏伟;刘艳艳;张维新. 多晶硅高温压力传感器的温度特性[J]. J4, 2002, 29(1): 142-146.

锰掺杂浓度和位置对石墨烯磁性的影响

Effect ofthe manganese doping concentration and site on the magnetism of graphene

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 4

Metrics

本文评价

推荐阅读 10