Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping

doi:10.1088/1674-1056/27/11/117102

中国物理B ›› 2018, Vol. 27 ›› Issue (11): 117102-117102.doi: 10.1088/1674-1056/27/11/117102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping

Shenyuan Yang(杨身园), Jing Li(李静), Shu-Shen Li(李树深)

1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
2 School of Microelectronics, University of Chinese Academy of Sciences, Beijing 101408, China;
3 College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 101408, China;
4 Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China

收稿日期:2018-07-02 修回日期:2018-09-04 出版日期:2018-11-05 发布日期:2018-11-05
通讯作者: Shenyuan Yang E-mail:syyang@semi.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11474274 and 61427901) and the National Basic Research Program of China (Grant No. 2014CB643902).

Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping

Shenyuan Yang(杨身园)^1,2, Jing Li(李静)¹, Shu-Shen Li(李树深)^1,3,4

1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
2 School of Microelectronics, University of Chinese Academy of Sciences, Beijing 101408, China;
3 College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 101408, China;
4 Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China

Received:2018-07-02 Revised:2018-09-04 Online:2018-11-05 Published:2018-11-05
Contact: Shenyuan Yang E-mail:syyang@semi.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11474274 and 61427901) and the National Basic Research Program of China (Grant No. 2014CB643902).

摘要/Abstract

摘要：

Using first-principles calculations based on density functional theory, we show that the ground state of zigzag-edged graphene nanoribbons (ZGNRs) can be transformed from antiferromagnetic (AFM) order to ferromagnetic (FM) order by changing the substitutional sites of N or B dopants. This AFM-FM transition induced by substitutional sites is found to be a consequence of the competition between the edge and bulk states. The energy sequence of the edge and bulk states near the Fermi level is reversed in the AFM and FM configurations. When the dopant is substituted near the edge of the ribbon, the extra charge from the dopant is energetically favorable to occupy the edge states in AFM configuration. When the dopant is substituted near the center, the extra charge is energetically favorable to occupy the bulk states in FM configuration. Proper substrate with weak interaction is necessary to maintain the magnetic properties of the doped ZGNRs. Our study can serve as a guide to synthesize graphene nanostructures with stable FM order for future applications to spintronic devices.

关键词: graphene nanoribbon, substitutional doping, magnetic order, first-principles calculation

Abstract:

Key words: graphene nanoribbon, substitutional doping, magnetic order, first-principles calculation

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

73.22.Pr (Electronic structure of graphene) 75.75.-c (Magnetic properties of nanostructures)

杨身园, 李静, 李树深. Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping[J]. 中国物理B, 2018, 27(11): 117102-117102.

Shenyuan Yang(杨身园), Jing Li(李静), Shu-Shen Li(李树深). Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping[J]. Chin. Phys. B, 2018, 27(11): 117102-117102.

参考文献 39

[1]	Makarova T L 2004 Semiconductors 38 615 doi: 10.1134/1.1766362
[2]	Wang W L, Meng S and Kaxiras E 2008 Nano Lett. 8 241 doi: 10.1021/nl072548a
[3]	Zhou J, Wang Q, Sun Q and Jena P 2011 Phys. Rev. B 84 081402 doi: 10.1103/PhysRevB.84.081402
[4]	Son YW, Cohen M L and LouieS G 2006 Phys. Rev. Lett. 97 216803 doi: 10.1103/PhysRevLett.97.216803
[5]	Li X, Wang X, Zhang L, Lee S and Dai H 2008 Science 319 1229 doi: 10.1126/science.1150878
[6]	Magda G Z, Jin X, Hagymási I, VancsóP, Osváth Z, Nemes-Incze P, Hwang C, BiróL P and TapasztóL 2014 Nature 514 608 doi: 10.1038/nature13831
[7]	Ruffieux P, Wang S, Yang B, Sánchez-Sánchez C, Liu J, Dienel T, Talirz L, Shinde P, Pignedoli C A, Passerone D, Dumslaff T, Feng X, Müllen K and Fasel R 2016 Nature 531 489 doi: 10.1038/nature17151
[8]	Nakada K, Fujita M, Dresselhaus G and Dresselhaus M S 1996 Phys. Rev. B 54 17954 doi: 10.1103/PhysRevB.54.17954
[9]	Li Y Y, Chen M X, Weinert M and Li L 2014 Nat. Commun. 5 4311 doi: 10.1038/ncomms5311
[10]	Cervantes-Sodi F, Csányi G, Piscanec S and Ferrari A C 2008 Phys. Rev. B 77 165427 doi: 10.1103/PhysRevB.77.165427
[11]	Martins T B, da Silva A J R, Miwa R H and Fazzio A 2008 Nano Lett. 8 2293 doi: 10.1021/nl800991j
[12]	Li Y, Zhou Z, Shen P and Chen Z 2009 ACS Nano 3 1952 doi: 10.1021/nn9003428
[13]	Biel B, Blase X, Triozon F and Roche S 2009 Phys. Rev. Lett. 102 096803 doi: 10.1103/PhysRevLett.102.096803
[14]	Zheng X H, Wang R N, Song L L, Dai Z X, Wang X L and Zeng Z 2009 Appl. Phys. Lett. 95 123109 doi: 10.1063/1.3237165
[15]	Zheng X H, Wang X L, Abtew T A and Zeng Z 2010 J. Phys. Chem. C 114 4190 doi: 10.1021/jp911203n
[16]	Huang H, Gao G, Fu H, Zheng A, Zou F, Ding G and Yao K 2017 Sci. Rep. 7 3955 doi: 10.1038/s41598-017-04287-3
[17]	Kan EJ, Li Z, Yang J and Hou J G 2008 J. Am. Chem. Soc. 130 4224 doi: 10.1021/ja710407t
[18]	Zhang H, Meng S, Yang H, Li L, Fu H, Ma W, Niu C, Sun J and Gu C 2015 J. Appl. Phys. 117 113902 doi: 10.1063/1.4915337
[19]	Nam Y, Cho D and Lee J Y 2016 J. Phys. Chem. C 120 11237 doi: 10.1021/acs.jpcc.6b01737
[20]	Wang D, Zhang Z, Zhu Z and Liang B 2014 Sci. Rep. 4 7587
[21]	Castro E V, Peres N M R, Stauber T and Silva N A P 2008 Phys. Rev. Lett. 100 186803 doi: 10.1103/PhysRevLett.100.186803
[22]	Jiang J, Turnbull J, Lu W, Boguslawski P and Bernholc J 2012 J. Chem. Phys. 136 014702 doi: 10.1063/1.3673441
[23]	Sarmah A and Hobza P 2017 RSC Adv. 7 46604 doi: 10.1039/C7RA09889H
[24]	Kan M, Zhou J, Sun Q, Wang Q, Kawazoe Y and Jena P 2012 Phys. Rev. B 85 155450 doi: 10.1103/PhysRevB.85.155450
[25]	Sawada K, Ishii F, Saito M, Okada S and Kawai T 2009 Nano Lett. 9 269 doi: 10.1021/nl8028569
[26]	Jung J and MacDonald A H 2009 Phys. Rev. B 79 235433 doi: 10.1103/PhysRevB.79.235433
[27]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558 doi: 10.1103/PhysRevB.47.558
[28]	Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566 doi: 10.1103/PhysRevLett.45.566
[29]	Blöchl P E 1994 Phys. Rev. B 50 17953 doi: 10.1103/PhysRevB.50.17953
[30]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188 doi: 10.1103/PhysRevB.13.5188
[31]	Pisani L, Chan J A, Montanari B and Harrison N M 2007 Phys. Rev. B 75 064418 doi: 10.1103/PhysRevB.75.064418
[32]	Martins T B, Miwa R H, da Silva A J R and Fazzio A 2007 Phys. Rev. Lett. 98 196803 doi: 10.1103/PhysRevLett.98.196803
[33]	Lieb E H 1989 Phys. Rev. Lett. 62 1201 doi: 10.1103/PhysRevLett.62.1201
[34]	Cruz-Silva E, Barnett Z M, Sumpter B G and Meunier V 2011 Phys. Rev. B 83 155445 doi: 10.1103/PhysRevB.83.155445
[35]	Huang B, Liu F, Wu J, Gu BL and Duan W 2008 Phys. Rev. B 77 153411 doi: 10.1103/PhysRevB.77.153411
[36]	Zhang Z and Guo W 2009 Appl. Phys. Lett. 95 023107 doi: 10.1063/1.3179426
[37]	Li Y, Zhang W, Morgenstern M and Mazzarello R 2013 Phys. Rev. Lett. 110 216804 doi: 10.1103/PhysRevLett.110.216804
[38]	Li J, Yang S and Li S S 2015 Chin. Phys. Lett. 32 027101 doi: 10.1088/0256-307X/32/2/027101
[39]	Li J, Yang S and Li S S 2015 Chin. Phys. Lett. 32 077102 doi: 10.1088/0256-307X/32/7/077102

Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping

Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping

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